3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide

C16H20ClNO2 — CID 77109120

IUPAC3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)CC2CC(O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2/c1-11-3-4-12(9-15(11)17)5-6-16(20)18(2)10-13-7-14(19)8-13/h3-6,9,13-14,19H,7-8,10H2,1-2H3
InChIKeyKCDKPNKZILTDHB-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.89
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide

3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide (PubChem CID 77109120) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
PubChem CID77109120
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
SMILESCc1ccc(C=CC(=O)N(C)CC2CC(O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2/c1-11-3-4-12(9-15(11)17)5-6-16(20)18(2)10-13-7-14(19)8-13/h3-6,9,13-14,19H,7-8,10H2,1-2H3
InChIKeyKCDKPNKZILTDHB-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide 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

3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109122
3-(2,3-dichlorophenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109035
(E)-N-[2-(2-bromoanilino)-2-oxoethyl]-3-(3-chloro-4-methylphenyl)-N-methylprop-2-enamide
CID 26622546
2-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76949973
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
(E)-3-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 78837656
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900140
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide (CID 77109120) is 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide is Cc1ccc(C=CC(=O)N(C)CC2CC(O)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide?
The InChIKey is KCDKPNKZILTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11-3-4-12(9-15(11)17)5-6-16(20)18(2)10-13-7-14(19)8-13/h3-6,9,13-14,19H,7-8,10H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide has a molecular weight of 293.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 77109120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).