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

C52H81ClN6O11S2 — CID 162116571

IUPAC2-[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
SMILESCNCc1ccc(CNC(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1.Cl
InChIInChI=1S/C26H39N3O5S.C14H21NO6S.C12H20N2.ClH/c1-19(2)27-16-22-8-10-23(11-9-22)17-28(5)25(30)18-34-13-12-29(6)35(31,32)26-20(3)14-24(33-7)15-21(26)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-10(2)14-9-12-6-4-11(5-7-12)8-13-3;/h8-11,14-15,19,27H,12-13,16-18H2,1-7H3;7-8H,5-6,9H2,1-4H3,(H,16,17);4-7,10,13-14H,8-9H2,1-3H3;1H
InChIKeyFAKLYJUVOUPXSJ-UHFFFAOYSA-N
MW1065.84 g/mol
LogP6.47
Rot. Bonds26

About 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

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 (PubChem CID 162116571) has the molecular formula C52H81ClN6O11S2 and a molecular weight of 1065.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162116571
Molecular FormulaC52H81ClN6O11S2
Molecular Weight1065.84 g/mol
Exact Mass1064.51
IUPAC Name2-[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
SMILESCNCc1ccc(CNC(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1.Cl
InChIInChI=1S/C26H39N3O5S.C14H21NO6S.C12H20N2.ClH/c1-19(2)27-16-22-8-10-23(11-9-22)17-28(5)25(30)18-34-13-12-29(6)35(31,32)26-20(3)14-24(33-7)15-21(26)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-10(2)14-9-12-6-4-11(5-7-12)8-13-3;/h8-11,14-15,19,27H,12-13,16-18H2,1-7H3;7-8H,5-6,9H2,1-4H3,(H,16,17);4-7,10,13-14H,8-9H2,1-3H3;1H
InChIKeyFAKLYJUVOUPXSJ-UHFFFAOYSA-N
XLogP6.47
TPSA205.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.84
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;methane;2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxymethyl formate;2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 162206478
4-formyl-N-methylbenzamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-[(pentan-3-ylamino)methyl]phenyl]methyl]acetamide;N-methyl-4-[(pentan-3-ylamino)methyl]benzamide;pentan-3-amine;hydrochloride
CID 158229929
N-(4,5-dihydro-1H-imidazol-2-yl)-4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzamide
CID 70803851
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 59597572
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 57342678
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597755
N-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597702
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
N-[2-[4-(dimethylamino)-4-pyridin-3-ylcyclohexyl]ethyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N,N-dimethyl-4-[2-(methylamino)ethyl]-1-pyridin-3-ylcyclohexan-1-amine;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 159239717
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
2-[2-[[2-ethyl-6-methyl-4-(methylaminooxy)phenyl]sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(3-methylpyrrolidin-1-yl)phenyl]methyl]acetamide
CID 143632359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1ccc(CNC(C)C)cc1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(CNC(C)C)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1.Cl.
What is the InChIKey of 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?
The InChIKey is FAKLYJUVOUPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5S.C14H21NO6S.C12H20N2.ClH/c1-19(2)27-16-22-8-10-23(11-9-22)17-28(5)25(30)18-34-13-12-29(6)35(31,32)26-20(3)14-24(33-7)15-21(26)4;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17;1-10(2)14-9-12-6-4-11(5-7-12)8-13-3;/h8-11,14-15,19,27H,12-13,16-18H2,1-7H3;7-8H,5-6,9H2,1-4H3,(H,16,17);4-7,10,13-14H,8-9H2,1-3H3;1H.
What are the key properties of 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?
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 has a molecular weight of 1065.84 g/mol, XLogP of 6.47, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162116571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).