6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid

C16H22ClNO3 — CID 94966413

IUPAC6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c17-14-10-8-13(9-11-14)5-4-6-15(19)18-12-3-1-2-7-16(20)21/h8-11H,1-7,12H2,(H,18,19)(H,20,21)
InChIKeyLZEQLDFNZUPCGQ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.42
Rot. Bonds10

About 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid

6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid (PubChem CID 94966413) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
PubChem CID94966413
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c17-14-10-8-13(9-11-14)5-4-6-15(19)18-12-3-1-2-7-16(20)21/h8-11H,1-7,12H2,(H,18,19)(H,20,21)
InChIKeyLZEQLDFNZUPCGQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
4-(4-chlorophenyl)-N-[3-(methylamino)propyl]butanamide
CID 174351347
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500
N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
CID 119764682
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid?
The IUPAC name of 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid (CID 94966413) is 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)CCCc1ccc(Cl)cc1.
What is the InChIKey of 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid?
The InChIKey is LZEQLDFNZUPCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-14-10-8-13(9-11-14)5-4-6-15(19)18-12-3-1-2-7-16(20)21/h8-11H,1-7,12H2,(H,18,19)(H,20,21).
What are the key properties of 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid?
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 94966413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).