bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride

C87H133Cl2N15O16S3 — CID 159856385

IUPACbis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride
SMILESCNCc1ccc(N2CCC(N(C)C)CC2)cc1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)O)c(C)c1.Cl.Cl
InChIInChI=1S/2C29H43N5O5S.C15H25N3.C14H20N2O6S.2ClH/c2*1-21-16-26(39-7)17-22(2)29(21)40(37,38)33(6)20-27(35)30-18-28(36)32(5)19-23-8-10-25(11-9-23)34-14-12-24(13-15-34)31(3)4;1-16-12-13-4-6-15(7-5-13)18-10-8-14(9-11-18)17(2)3;1-9-5-11(22-4)6-10(2)14(9)23(20,21)16(3)8-12(17)15-7-13(18)19;;/h2*8-11,16-17,24H,12-15,18-20H2,1-7H3,(H,30,35);4-7,14,16H,8-12H2,1-3H3;5-6H,7-8H2,1-4H3,(H,15,17)(H,18,19);2*1H
InChIKeyYGBIDWSFCFSUPN-UHFFFAOYSA-N
MW1812.22 g/mol
LogP7.39
Rot. Bonds33

About bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride

bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride (PubChem CID 159856385) has the molecular formula C87H133Cl2N15O16S3 and a molecular weight of 1812.22 g/mol. Its IUPAC name is bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride.

Molecular Properties

Compound Namebis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride
PubChem CID159856385
Molecular FormulaC87H133Cl2N15O16S3
Molecular Weight1812.22 g/mol
Exact Mass1809.86
IUPAC Namebis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride
SMILESCNCc1ccc(N2CCC(N(C)C)CC2)cc1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)O)c(C)c1.Cl.Cl
InChIInChI=1S/2C29H43N5O5S.C15H25N3.C14H20N2O6S.2ClH/c2*1-21-16-26(39-7)17-22(2)29(21)40(37,38)33(6)20-27(35)30-18-28(36)32(5)19-23-8-10-25(11-9-23)34-14-12-24(13-15-34)31(3)4;1-16-12-13-4-6-15(7-5-13)18-10-8-14(9-11-18)17(2)3;1-9-5-11(22-4)6-10(2)14(9)23(20,21)16(3)8-12(17)15-7-13(18)19;;/h2*8-11,16-17,24H,12-15,18-20H2,1-7H3,(H,30,35);4-7,14,16H,8-12H2,1-3H3;5-6H,7-8H2,1-4H3,(H,15,17)(H,18,19);2*1H
InChIKeyYGBIDWSFCFSUPN-UHFFFAOYSA-N
XLogP7.39
TPSA336.52 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.22
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride with MolForge

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Related Compounds

N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502
N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
CID 143632202
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
CID 58116333
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]acetamide
CID 59598033
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]acetamide;N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine;hydrochloride
CID 162116571
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;bis(N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide);2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 157489019
N-[4-[2-(dimethylamino)ethoxy]cyclohexyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 25186180

Frequently Asked Questions

What is the IUPAC name of bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride?
The IUPAC name of bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride (CID 159856385) is bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride.
What is the SMILES notation for bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride?
The canonical SMILES for bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride is CNCc1ccc(N2CCC(N(C)C)CC2)cc1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)O)c(C)c1.Cl.Cl.
What is the InChIKey of bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride?
The InChIKey is YGBIDWSFCFSUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H43N5O5S.C15H25N3.C14H20N2O6S.2ClH/c2*1-21-16-26(39-7)17-22(2)29(21)40(37,38)33(6)20-27(35)30-18-28(36)32(5)19-23-8-10-25(11-9-23)34-14-12-24(13-15-34)31(3)4;1-16-12-13-4-6-15(7-5-13)18-10-8-14(9-11-18)17(2)3;1-9-5-11(22-4)6-10(2)14(9)23(20,21)16(3)8-12(17)15-7-13(18)19;;/h2*8-11,16-17,24H,12-15,18-20H2,1-7H3,(H,30,35);4-7,14,16H,8-12H2,1-3H3;5-6H,7-8H2,1-4H3,(H,15,17)(H,18,19);2*1H.
What are the key properties of bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride?
bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride has a molecular weight of 1812.22 g/mol, XLogP of 7.39, 33 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide);N,N-dimethyl-1-[4-(methylaminomethyl)phenyl]piperidin-4-amine;2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]acetic acid;dihydrochloride is sourced from PubChem (CID 159856385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).