(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide

C18H17N3O3 — CID 108827562

IUPAC(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C18H17N3O3/c19-9-15(18(24)21-16-5-7-17(23)8-6-16)11-20-10-13-1-3-14(12-22)4-2-13/h1-8,11,20,22-23H,10,12H2,(H,21,24)/b15-11-
InChIKeyVRYVQYDPQBDXAV-PTNGSMBKSA-N
MW323.35 g/mol
LogP2.02
Rot. Bonds6

About (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide

(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 108827562) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID108827562
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C18H17N3O3/c19-9-15(18(24)21-16-5-7-17(23)8-6-16)11-20-10-13-1-3-14(12-22)4-2-13/h1-8,11,20,22-23H,10,12H2,(H,21,24)/b15-11-
InChIKeyVRYVQYDPQBDXAV-PTNGSMBKSA-N
XLogP2.02
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827483
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827303
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-fluorophenyl)methylamino]prop-2-enamide
CID 108860895
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
(Z)-3-(3-chloropropylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827337
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
4-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819068

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide (CID 108827562) is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NCc1ccc(CO)cc1)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is VRYVQYDPQBDXAV-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-9-15(18(24)21-16-5-7-17(23)8-6-16)11-20-10-13-1-3-14(12-22)4-2-13/h1-8,11,20,22-23H,10,12H2,(H,21,24)/b15-11-.
What are the key properties of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108827562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).