4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate

C16H22ClNO3 — CID 91716474

IUPAC4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-11(2)7-6-10-21-16(20)12(3)18-15(19)13-8-4-5-9-14(13)17/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,18,19)
InChIKeyOCACXILNDDMFBH-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.44
Rot. Bonds7

About 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate

4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 91716474) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID91716474
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-11(2)7-6-10-21-16(20)12(3)18-15(19)13-8-4-5-9-14(13)17/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,18,19)
InChIKeyOCACXILNDDMFBH-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20837400
heptyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 20836974
2-(4-chlorophenoxy)ethyl (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575810
2-(4-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575812
4-methylpentyl 2-[(2,6-difluorobenzoyl)amino]propanoate
CID 6423118
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
3-phenylprop-2-enyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 71954616
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 42898503
2-(3-ethylphenoxy)ethyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307071
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate (CID 91716474) is 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate is CC(C)CCCOC(=O)C(C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is OCACXILNDDMFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(2)7-6-10-21-16(20)12(3)18-15(19)13-8-4-5-9-14(13)17/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,18,19).
What are the key properties of 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate?
4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 311.81 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 91716474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).