N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide

C13H16ClNO — CID 114304919

IUPACN-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
SMILESCC(Cl)c1ccccc1NC(=O)C1CCC1
InChIInChI=1S/C13H16ClNO/c1-9(14)11-7-2-3-8-12(11)15-13(16)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,15,16)
InChIKeyWNGQDEVOLNKLMD-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.72
Rot. Bonds3

About N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide

N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide (PubChem CID 114304919) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
PubChem CID114304919
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
SMILESCC(Cl)c1ccccc1NC(=O)C1CCC1
InChIInChI=1S/C13H16ClNO/c1-9(14)11-7-2-3-8-12(11)15-13(16)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,15,16)
InChIKeyWNGQDEVOLNKLMD-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1-chloroethyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107184100
N-[2-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507972
N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114304921
4-N-propan-2-yl-1-N-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144556
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
N-[2-[1-(ethylamino)ethyl]phenyl]cyclohexanecarboxamide
CID 43508004
4-[(2-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788003
N-[2-[(2S)-butan-2-yl]phenyl]cyclopropanecarboxamide
CID 9497565
2-(cyclohexanecarbonylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 1287138
4-propan-2-yl-N-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 174928613
N-(2-ethylsulfanylphenyl)cyclopentanecarboxamide
CID 94624117
N-[2-(1-chloroethyl)phenyl]-1-ethylcyclopentane-1-carboxamide
CID 114304884

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide (CID 114304919) is N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide is CC(Cl)c1ccccc1NC(=O)C1CCC1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide?
The InChIKey is WNGQDEVOLNKLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9(14)11-7-2-3-8-12(11)15-13(16)10-5-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,15,16).
What are the key properties of N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide?
N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide has a molecular weight of 237.73 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 114304919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).