pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate

C17H24ClNO3 — CID 11198157

IUPACpentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-2-3-4-11-22-17(21)9-6-10-19-16(20)13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3,(H,19,20)
InChIKeyYAHVPJABNUYWPB-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.51
Rot. Bonds10

About pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate

pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate (PubChem CID 11198157) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namepentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate
PubChem CID11198157
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Namepentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate
SMILESCCCCCOC(=O)CCCNC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-2-3-4-11-22-17(21)9-6-10-19-16(20)13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3,(H,19,20)
InChIKeyYAHVPJABNUYWPB-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.51
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

4-{[2-(3-Chlorophenyl)ethyl]amino}-4-oxobutanoic acid
CID 1769580
N-[2-(3-chlorophenyl)ethyl]-2-phenylacetamide
CID 844859
Ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 1094120
2-({[2-(3-Chlorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2932916
2-(4-chlorophenyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 118720711
2-(4-chlorophenyl)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 118720725
Ethyl 2-[2-(4-chlorophenyl)acetamido]acetate
CID 1905085
Benzenepropanoic acid, 2-(4-(acetylamino)-1-oxobutyl)-5-chloro-, propyl ester
CID 3078716
Benzenepropanoic acid, 2-(4-(acetylamino)-1-oxobutyl)-5-chloro-, ethyl ester
CID 3078719
ethyl N-[4-[2-(3-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 155555652
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 155559606
6-({[2-(3-Chlorophenyl)ethyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 2933843

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate?
The IUPAC name of pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate (CID 11198157) is pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate.
What is the SMILES notation for pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate?
The canonical SMILES for pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate is CCCCCOC(=O)CCCNC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate?
The InChIKey is YAHVPJABNUYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-2-3-4-11-22-17(21)9-6-10-19-16(20)13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3,(H,19,20).
What are the key properties of pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate?
pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate has a molecular weight of 325.84 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-(3-chlorophenyl)acetyl]amino]butanoate is sourced from PubChem (CID 11198157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).