(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide

C18H25NO3 — CID 6981079

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C18H25NO3/c1-13-6-4-5-7-15(13)19-18(20)11-9-14-8-10-16(21-2)17(12-14)22-3/h8-13,15H,4-7H2,1-3H3,(H,19,20)/b11-9+/t13-,15+/m0/s1
InChIKeyACIVLGMJNTWNKU-ODLGNMLASA-N
MW303.40 g/mol
LogP3.41
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 6981079) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID6981079
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C18H25NO3/c1-13-6-4-5-7-15(13)19-18(20)11-9-14-8-10-16(21-2)17(12-14)22-3/h8-13,15H,4-7H2,1-3H3,(H,19,20)/b11-9+/t13-,15+/m0/s1
InChIKeyACIVLGMJNTWNKU-ODLGNMLASA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966272
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
CID 8902193
(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
CID 70460623
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 75303877
(E)-3-[4-(methoxymethoxy)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 110497204
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide (CID 6981079) is (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is ACIVLGMJNTWNKU-ODLGNMLASA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-6-4-5-7-15(13)19-18(20)11-9-14-8-10-16(21-2)17(12-14)22-3/h8-13,15H,4-7H2,1-3H3,(H,19,20)/b11-9+/t13-,15+/m0/s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 303.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 6981079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).