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

C81H122N12O16S3 — CID 157489019

IUPAC1-(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
SMILESCN(C)C1CCN(c2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1
InChIInChI=1S/2C27H40N4O5S.C14H21NO6S.C13H21N3/c2*1-20-17-25(35-6)18-21(2)27(20)37(33,34)30(5)15-16-36-19-26(32)28-22-7-9-24(10-8-22)31-13-11-23(12-14-31)29(3)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h2*7-10,17-18,23H,11-16,19H2,1-6H3,(H,28,32);7-8H,5-6,9H2,1-4H3,(H,16,17);3-6,12H,7-10,14H2,1-2H3
InChIKeyBXAYAEFTPHSLAK-UHFFFAOYSA-N
MW1616.14 g/mol
LogP9.07
Rot. Bonds32

About 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

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 (PubChem CID 157489019) has the molecular formula C81H122N12O16S3 and a molecular weight of 1616.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157489019
Molecular FormulaC81H122N12O16S3
Molecular Weight1616.14 g/mol
Exact Mass1614.83
IUPAC Name1-(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
SMILESCN(C)C1CCN(c2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1
InChIInChI=1S/2C27H40N4O5S.C14H21NO6S.C13H21N3/c2*1-20-17-25(35-6)18-21(2)27(20)37(33,34)30(5)15-16-36-19-26(32)28-22-7-9-24(10-8-22)31-13-11-23(12-14-31)29(3)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h2*7-10,17-18,23H,11-16,19H2,1-6H3,(H,28,32);7-8H,5-6,9H2,1-4H3,(H,16,17);3-6,12H,7-10,14H2,1-2H3
InChIKeyBXAYAEFTPHSLAK-UHFFFAOYSA-N
XLogP9.07
TPSA308.48 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.14
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[2-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 143632519
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
CID 160658026
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
N-[4-(imidazol-1-ylmethyl)phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide
CID 59597676
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
N-[4-[4-(dimethylamino)azepan-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632317
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[1-(1-methylpyridin-1-ium-4-yl)piperidin-4-yl]methyl]acetamide iodide
CID 162339691
N-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]-N-methylacetamide
CID 59597502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1CCN(c2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Nc2ccc(N3CCC(N(C)C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is BXAYAEFTPHSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H40N4O5S.C14H21NO6S.C13H21N3/c2*1-20-17-25(35-6)18-21(2)27(20)37(33,34)30(5)15-16-36-19-26(32)28-22-7-9-24(10-8-22)31-13-11-23(12-14-31)29(3)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h2*7-10,17-18,23H,11-16,19H2,1-6H3,(H,28,32);7-8H,5-6,9H2,1-4H3,(H,16,17);3-6,12H,7-10,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1616.14 g/mol, XLogP of 9.07, 32 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157489019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).