2-[anilino(phenyl)carbamoyl]hexanoic acid

C19H22N2O3 — CID 19161

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IUPAC2-[anilino(phenyl)carbamoyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
InChIKeyFLWFHHFTIRLFPV-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.94
Rot. Bonds8

About 2-[anilino(phenyl)carbamoyl]hexanoic acid

2-[anilino(phenyl)carbamoyl]hexanoic acid (PubChem CID 19161) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[anilino(phenyl)carbamoyl]hexanoic acid.

Molecular Properties

Compound Name2-[anilino(phenyl)carbamoyl]hexanoic acid
PubChem CID19161
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[anilino(phenyl)carbamoyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
InChIKeyFLWFHHFTIRLFPV-UHFFFAOYSA-N
XLogP3.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(N,N'-Diphenyl-hydrazinocarbonyl)-propionic acid
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Butyl malonic acid mono(1-phenylhydrazide)
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Adipic acid diphenylhydrazide
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N-{2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}-6-aminohexanoic acid
CID 45266897
2-[(4-Fluorophenyl)carbamoyl]hexanoic acid
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3-Anilino-2-benzyl-3-oxopropanoic acid
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methylbutylmalonic acid mono(N,N'-diphenylhydrazide)
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butylmalonic acid N,N'-bis(p-sulfonylhydrazinophenyl)hydrazide
CID 129790624

Frequently Asked Questions

What is the IUPAC name of 2-[anilino(phenyl)carbamoyl]hexanoic acid?
The IUPAC name of 2-[anilino(phenyl)carbamoyl]hexanoic acid (CID 19161) is 2-[anilino(phenyl)carbamoyl]hexanoic acid.
What is the SMILES notation for 2-[anilino(phenyl)carbamoyl]hexanoic acid?
The canonical SMILES for 2-[anilino(phenyl)carbamoyl]hexanoic acid is CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[anilino(phenyl)carbamoyl]hexanoic acid?
The InChIKey is FLWFHHFTIRLFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24).
What are the key properties of 2-[anilino(phenyl)carbamoyl]hexanoic acid?
2-[anilino(phenyl)carbamoyl]hexanoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino(phenyl)carbamoyl]hexanoic acid is sourced from PubChem (CID 19161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).