(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

C17H23N3O3 — CID 108847476

IUPAC(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCCC(CO)N/C=C(/C#N)C(=O)NC(C)c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-4-15(11-21)19-10-14(9-18)17(22)20-12(2)13-5-7-16(23-3)8-6-13/h5-8,10,12,15,19,21H,4,11H2,1-3H3,(H,20,22)/b14-10-
InChIKeyVVYHQSMMCXAWDZ-UVTDQMKNSA-N
MW317.39 g/mol
LogP1.64
Rot. Bonds8

About (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847476) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847476
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCCC(CO)N/C=C(/C#N)C(=O)NC(C)c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-4-15(11-21)19-10-14(9-18)17(22)20-12(2)13-5-7-16(23-3)8-6-13/h5-8,10,12,15,19,21H,4,11H2,1-3H3,(H,20,22)/b14-10-
InChIKeyVVYHQSMMCXAWDZ-UVTDQMKNSA-N
XLogP1.64
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-3-(4-acetamidoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847285
4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]butanoic acid
CID 108847358
ethyl 4-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847299
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847369
(Z)-2-cyano-3-(N-ethylanilino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847412

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108847476) is (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is CCC(CO)N/C=C(/C#N)C(=O)NC(C)c1ccc(OC)cc1.
What is the InChIKey of (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VVYHQSMMCXAWDZ-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-15(11-21)19-10-14(9-18)17(22)20-12(2)13-5-7-16(23-3)8-6-13/h5-8,10,12,15,19,21H,4,11H2,1-3H3,(H,20,22)/b14-10-.
What are the key properties of (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1-hydroxybutan-2-ylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).