2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid

C22H23Cl2NO3 — CID 70908076

IUPAC2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(Cl)c(-c2ccc(Cl)cc2)c1)C1CCCCC1
InChIInChI=1S/C22H23Cl2NO3/c1-14(22(27)28)25(18-5-3-2-4-6-18)21(26)16-9-12-20(24)19(13-16)15-7-10-17(23)11-8-15/h7-14,18H,2-6H2,1H3,(H,27,28)
InChIKeyQVVAAITYWXCEQN-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.91
Rot. Bonds5

About 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid

2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid (PubChem CID 70908076) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid
PubChem CID70908076
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(Cl)c(-c2ccc(Cl)cc2)c1)C1CCCCC1
InChIInChI=1S/C22H23Cl2NO3/c1-14(22(27)28)25(18-5-3-2-4-6-18)21(26)16-9-12-20(24)19(13-16)15-7-10-17(23)11-8-15/h7-14,18H,2-6H2,1H3,(H,27,28)
InChIKeyQVVAAITYWXCEQN-UHFFFAOYSA-N
XLogP5.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-cyclopentyl-N-[(2S)-3-methyl-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 67772988
2-[cyclopropyl-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119202341
3,4-dichloro-N-[2-(dimethylamino)cyclohexyl]-N-propan-2-ylbenzamide
CID 154562211
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-cyclohexylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141992
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
2-[cyclopropyl(pyridine-4-carbonyl)amino]propanoic acid
CID 119203438
2-[cyclopropyl-[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoic acid
CID 120519187
2-[cyclopropyl-(3-hydroxy-4-nitrobenzoyl)amino]propanoic acid
CID 122067377
2-[cyclopropyl-(6-methylpyridine-3-carbonyl)amino]propanoic acid
CID 119202765
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183
1-(4-chlorophenyl)-2-[cyclohexyl(methyl)amino]ethanone
CID 43219367
4-[5-(1-aminoethyl)-2-chlorophenyl]benzoic acid
CID 82541823

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid?
The IUPAC name of 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid (CID 70908076) is 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid.
What is the SMILES notation for 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid?
The canonical SMILES for 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc(Cl)c(-c2ccc(Cl)cc2)c1)C1CCCCC1.
What is the InChIKey of 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid?
The InChIKey is QVVAAITYWXCEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-14(22(27)28)25(18-5-3-2-4-6-18)21(26)16-9-12-20(24)19(13-16)15-7-10-17(23)11-8-15/h7-14,18H,2-6H2,1H3,(H,27,28).
What are the key properties of 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid?
2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid has a molecular weight of 420.34 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(4-chlorophenyl)benzoyl]-cyclohexylamino]propanoic acid is sourced from PubChem (CID 70908076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).