(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide

C13H15N3O3 — CID 108816974

IUPAC(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCO)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C13H15N3O3/c14-8-10(9-15-5-2-6-17)13(19)16-11-3-1-4-12(18)7-11/h1,3-4,7,9,15,17-18H,2,5-6H2,(H,16,19)/b10-9-
InChIKeyNQRKVPHHEFPIJB-KTKRTIGZSA-N
MW261.28 g/mol
LogP0.71
Rot. Bonds6

About (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide

(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide (PubChem CID 108816974) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
PubChem CID108816974
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCO)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C13H15N3O3/c14-8-10(9-15-5-2-6-17)13(19)16-11-3-1-4-12(18)7-11/h1,3-4,7,9,15,17-18H,2,5-6H2,(H,16,19)/b10-9-
InChIKeyNQRKVPHHEFPIJB-KTKRTIGZSA-N
XLogP0.71
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108816876
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817027
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826308
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108818647
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3-hydroxypropylamino)prop-2-enamide
CID 108860826
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide (CID 108816974) is (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide is N#C/C(=C/NCCCO)C(=O)Nc1cccc(O)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide?
The InChIKey is NQRKVPHHEFPIJB-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-10(9-15-5-2-6-17)13(19)16-11-3-1-4-12(18)7-11/h1,3-4,7,9,15,17-18H,2,5-6H2,(H,16,19)/b10-9-.
What are the key properties of (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide?
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide has a molecular weight of 261.28 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide is sourced from PubChem (CID 108816974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).