2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide

C21H24ClNO3 — CID 14171592

IUPAC2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc(OCCCCl)cc1
InChIInChI=1S/C21H24ClNO3/c1-16(24)20(14-17-6-3-2-4-7-17)23-21(25)15-18-8-10-19(11-9-18)26-13-5-12-22/h2-4,6-11,20H,5,12-15H2,1H3,(H,23,25)
InChIKeyLBCNWXUISSKOGT-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide

2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 14171592) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID14171592
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc(OCCCCl)cc1
InChIInChI=1S/C21H24ClNO3/c1-16(24)20(14-17-6-3-2-4-7-17)23-21(25)15-18-8-10-19(11-9-18)26-13-5-12-22/h2-4,6-11,20H,5,12-15H2,1H3,(H,23,25)
InChIKeyLBCNWXUISSKOGT-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 4841837
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-propoxybenzoate
CID 7211954
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-propoxybenzoate
CID 7211953
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8799055
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide (CID 14171592) is 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide is CC(=O)C(Cc1ccccc1)NC(=O)Cc1ccc(OCCCCl)cc1.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is LBCNWXUISSKOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-16(24)20(14-17-6-3-2-4-7-17)23-21(25)15-18-8-10-19(11-9-18)26-13-5-12-22/h2-4,6-11,20H,5,12-15H2,1H3,(H,23,25).
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 373.88 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 14171592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).