3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid

C18H19ClN2O3 — CID 648865

IUPAC3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-21(2)15-9-5-12(6-10-15)16(11-17(22)23)20-18(24)13-3-7-14(19)8-4-13/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeySAXJVFTTWMMNML-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.35
Rot. Bonds6

About 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid

3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid (PubChem CID 648865) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid
PubChem CID648865
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClN2O3/c1-21(2)15-9-5-12(6-10-15)16(11-17(22)23)20-18(24)13-3-7-14(19)8-4-13/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeySAXJVFTTWMMNML-UHFFFAOYSA-N
XLogP3.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5042
1-(4-Chlorophenyl)-3-(4-ethylanilino)-1-propanone
CID 2060430
2-(3-Chloro-4-methylanilino)-4-oxo-4-phenylbutanoic acid
CID 3828962
Rebamipide, (R)-
CID 969464
1,4-Benzodiazepine-2,5-dione antagonist, 2
CID 44176185
3-[[4-[5-Chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
CID 71059966
(S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10239567
(S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10311341
4-chloro-N-[4-(2-methylanilino)-4-oxobutyl]benzamide
CID 9509562
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 471630
(S)-2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-(2,6-dichlorobenzoylamino)phenyl]propionic acid
CID 10174347
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[2-(2,2-dimethyl-propionylamino)-ethyl]-cyclopentanecarbonyl}-amino)-propionic acid
CID 10218560

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid (CID 648865) is 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid is CN(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid?
The InChIKey is SAXJVFTTWMMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-21(2)15-9-5-12(6-10-15)16(11-17(22)23)20-18(24)13-3-7-14(19)8-4-13/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid?
3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)amino]-3-[4-(dimethylamino)phenyl]propanoic acid is sourced from PubChem (CID 648865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).