(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

C21H27N3O5 — CID 9333906

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C21H27N3O5/c1-13-6-4-5-7-16(13)24-21(26)15(11-22)8-14-9-17(27-2)20(18(10-14)28-3)29-12-19(23)25/h8-10,13,16H,4-7,12H2,1-3H3,(H2,23,25)(H,24,26)/b15-8+/t13-,16-/m0/s1
InChIKeyRHSXTDHHYKCKDG-MMMMDWOWSA-N
MW401.46 g/mol
LogP2.17
Rot. Bonds8

About (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 9333906) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID9333906
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OCC(N)=O
InChIInChI=1S/C21H27N3O5/c1-13-6-4-5-7-16(13)24-21(26)15(11-22)8-14-9-17(27-2)20(18(10-14)28-3)29-12-19(23)25/h8-10,13,16H,4-7,12H2,1-3H3,(H2,23,25)(H,24,26)/b15-8+/t13-,16-/m0/s1
InChIKeyRHSXTDHHYKCKDG-MMMMDWOWSA-N
XLogP2.17
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8862474
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
CID 7452833
methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 31057054
methyl 2-[2-bromo-4-[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 44784689
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (CID 9333906) is (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc(OC)c1OCC(N)=O.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is RHSXTDHHYKCKDG-MMMMDWOWSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-6-4-5-7-16(13)24-21(26)15(11-22)8-14-9-17(27-2)20(18(10-14)28-3)29-12-19(23)25/h8-10,13,16H,4-7,12H2,1-3H3,(H2,23,25)(H,24,26)/b15-8+/t13-,16-/m0/s1.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 401.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 9333906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).