3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide

C17H22BrNO2 — CID 4108071

IUPAC3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCCCCC2)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-21-16-10-8-13(12-15(16)18)9-11-17(20)19-14-6-4-2-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,19,20)
InChIKeyKPVJEKVVAKJQAP-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.31
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide

3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide (PubChem CID 4108071) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
PubChem CID4108071
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC2CCCCCC2)cc1Br
InChIInChI=1S/C17H22BrNO2/c1-21-16-10-8-13(12-15(16)18)9-11-17(20)19-14-6-4-2-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,19,20)
InChIKeyKPVJEKVVAKJQAP-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-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

(E)-3-(3-amino-4-methoxyphenyl)-N-cycloheptylprop-2-enamide
CID 39390754
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-N-cyclooctyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 26709178
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide (CID 4108071) is 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide is COc1ccc(C=CC(=O)NC2CCCCCC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide?
The InChIKey is KPVJEKVVAKJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-16-10-8-13(12-15(16)18)9-11-17(20)19-14-6-4-2-3-5-7-14/h8-12,14H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide?
3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide has a molecular weight of 352.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 4108071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).