(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C27H34N2O5 — CID 17137720

IUPAC(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/NC(C)=O)C(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1OC
InChIInChI=1S/C27H34N2O5/c1-19(30)28-24(17-21-9-14-25(32-2)26(18-21)33-3)27(31)29-22-10-12-23(13-11-22)34-16-15-20-7-5-4-6-8-20/h9-14,17-18,20H,4-8,15-16H2,1-3H3,(H,28,30)(H,29,31)/b24-17+
InChIKeyVRRYCCHKDLMBIC-JJIBRWJFSA-N
MW466.58 g/mol
LogP5.17
Rot. Bonds10

About (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 17137720) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID17137720
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/NC(C)=O)C(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1OC
InChIInChI=1S/C27H34N2O5/c1-19(30)28-24(17-21-9-14-25(32-2)26(18-21)33-3)27(31)29-22-10-12-23(13-11-22)34-16-15-20-7-5-4-6-8-20/h9-14,17-18,20H,4-8,15-16H2,1-3H3,(H,28,30)(H,29,31)/b24-17+
InChIKeyVRRYCCHKDLMBIC-JJIBRWJFSA-N
XLogP5.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
2-acetamido-N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925504
(Z)-2-acetamido-3-phenyl-N-(4-propoxyphenyl)prop-2-enamide
CID 8767931
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2272772
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 4925589
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 6232322
3-[4-(2-cyclohexylethoxy)phenyl]-1-methoxy-1-methylurea
CID 23275933
(E)-N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17137826
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 17137720) is (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C(/NC(C)=O)C(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1OC.
What is the InChIKey of (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is VRRYCCHKDLMBIC-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-19(30)28-24(17-21-9-14-25(32-2)26(18-21)33-3)27(31)29-22-10-12-23(13-11-22)34-16-15-20-7-5-4-6-8-20/h9-14,17-18,20H,4-8,15-16H2,1-3H3,(H,28,30)(H,29,31)/b24-17+.
What are the key properties of (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 466.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-N-[4-(2-cyclohexylethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17137720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).