N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C25H32N2O3 — CID 76885432

IUPACN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1OC
InChIInChI=1S/C25H32N2O3/c1-27(21-10-5-4-6-11-21)18-20-9-7-8-12-22(20)26-25(28)16-14-19-13-15-23(29-2)24(17-19)30-3/h7-9,12-17,21H,4-6,10-11,18H2,1-3H3,(H,26,28)
InChIKeyUYALYZLFUMJZOO-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.12
Rot. Bonds8

About N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 76885432) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID76885432
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1OC
InChIInChI=1S/C25H32N2O3/c1-27(21-10-5-4-6-11-21)18-20-9-7-8-12-22(20)26-25(28)16-14-19-13-15-23(29-2)24(17-19)30-3/h7-9,12-17,21H,4-6,10-11,18H2,1-3H3,(H,26,28)
InChIKeyUYALYZLFUMJZOO-UHFFFAOYSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 52713130
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 76885432) is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1OC.
What is the InChIKey of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is UYALYZLFUMJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-27(21-10-5-4-6-11-21)18-20-9-7-8-12-22(20)26-25(28)16-14-19-13-15-23(29-2)24(17-19)30-3/h7-9,12-17,21H,4-6,10-11,18H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 408.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76885432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).