N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H28ClN3O7S — CID 171671089

IUPACN-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESClc1ccccc1CN(CCCn1ccnc1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20ClN3S.C6H8O7/c19-18-7-2-1-5-16(18)13-22(14-17-6-3-12-23-17)10-4-9-21-11-8-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,5-8,11-12,15H,4,9-10,13-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFGQFTYILFAZHKY-UHFFFAOYSA-N
MW538.02 g/mol
LogP3.44
Rot. Bonds13

About N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671089) has the molecular formula C24H28ClN3O7S and a molecular weight of 538.02 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671089
Molecular FormulaC24H28ClN3O7S
Molecular Weight538.02 g/mol
Exact Mass537.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESClc1ccccc1CN(CCCn1ccnc1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H20ClN3S.C6H8O7/c19-18-7-2-1-5-16(18)13-22(14-17-6-3-12-23-17)10-4-9-21-11-8-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,5-8,11-12,15H,4,9-10,13-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFGQFTYILFAZHKY-UHFFFAOYSA-N
XLogP3.44
TPSA153.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671123
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671132
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]propan-1-amine
CID 16677048
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670282
N-[(2-fluorophenyl)methyl]-3-imidazol-1-yl-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670280
N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-N-[(2-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671140
2-hydroxypropane-1,2,3-tricarboxylic acid;3-imidazol-1-yl-N-[(1-methylpyrazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 118747353
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669933
N-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-N-[(3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700538
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(quinolin-6-ylmethyl)propan-1-amine
CID 16677797
5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671027
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-phenyl-N-(thiophen-2-ylmethyl)ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671216

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671089) is N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is Clc1ccccc1CN(CCCn1ccnc1)Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FGQFTYILFAZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S.C6H8O7/c19-18-7-2-1-5-16(18)13-22(14-17-6-3-12-23-17)10-4-9-21-11-8-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,5-8,11-12,15H,4,9-10,13-14H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 538.02 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-imidazol-1-yl-N-(thiophen-2-ylmethyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).