3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid

C19H21ClN2O3 — CID 126970797

IUPAC3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25)
InChIKeyLNPJVQJSMPETNE-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.08
Rot. Bonds9

About 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid

3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid (PubChem CID 126970797) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid
PubChem CID126970797
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25)
InChIKeyLNPJVQJSMPETNE-UHFFFAOYSA-N
XLogP3.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
Methyl 3-[(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)amino]-3-Oxopropanoate
CID 122391189
3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propanamide
CID 126970798
N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]acetamide;hydrochloride
CID 137641347
Methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate;hydrochloride
CID 137641849
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide;hydrochloride
CID 137647515
3-[(3-Chloro-4-phenylphenyl)methylamino]propanamide;hydrochloride
CID 137661923
3-[(3-Chloro-4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62531938
N-[2-(3-chlorophenyl)ethyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946256
N-[2-(3-chlorophenyl)ethyl]-N'-[(4-fluorophenyl)methyl]propanediamide
CID 108946422
N'-[(2-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108946544
N'-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]propanediamide
CID 108946545

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid (CID 126970797) is 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid?
The InChIKey is LNPJVQJSMPETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-17-11-14(7-8-16(17)15-5-2-1-3-6-15)13-21-9-4-10-22-18(23)12-19(24)25/h1-3,5-8,11,21H,4,9-10,12-13H2,(H,22,23)(H,24,25).
What are the key properties of 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid?
3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid has a molecular weight of 360.84 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoic acid is sourced from PubChem (CID 126970797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).