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

C18H25NO3 — CID 8004597

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)c1OC
InChIInChI=1S/C18H25NO3/c1-13-7-4-5-9-15(13)19-17(20)12-11-14-8-6-10-16(21-2)18(14)22-3/h6,8,10-13,15H,4-5,7,9H2,1-3H3,(H,19,20)/b12-11+/t13-,15-/m0/s1
InChIKeyLZNPARYURBGVLA-BJKSPJJASA-N
MW303.40 g/mol
LogP3.41
Rot. Bonds5

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

(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 8004597) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID8004597
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)c1OC
InChIInChI=1S/C18H25NO3/c1-13-7-4-5-9-15(13)19-17(20)12-11-14-8-6-10-16(21-2)18(14)22-3/h6,8,10-13,15H,4-5,7,9H2,1-3H3,(H,19,20)/b12-11+/t13-,15-/m0/s1
InChIKeyLZNPARYURBGVLA-BJKSPJJASA-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-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8872403
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46813693
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6154737
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4577499
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122065
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 11934487
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
2,3,4-trimethoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 8023831
(E)-N-cyclohexyl-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057820
(E)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 6979569

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (CID 8004597) is (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is COc1cccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is LZNPARYURBGVLA-BJKSPJJASA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-7-4-5-9-15(13)19-17(20)12-11-14-8-6-10-16(21-2)18(14)22-3/h6,8,10-13,15H,4-5,7,9H2,1-3H3,(H,19,20)/b12-11+/t13-,15-/m0/s1.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S,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-(2,3-dimethoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 8004597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).