(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H21N3O3 — CID 108858412

IUPAC(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1
InChIInChI=1S/C20H21N3O3/c1-14-3-8-19(26-2)18(9-14)23-20(25)17(10-21)12-22-11-15-4-6-16(13-24)7-5-15/h3-9,12,22,24H,11,13H2,1-2H3,(H,23,25)/b17-12-
InChIKeyPTAFRMJSTPEYNU-ATVHPVEESA-N
MW351.41 g/mol
LogP2.63
Rot. Bonds7

About (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858412) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858412
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1
InChIInChI=1S/C20H21N3O3/c1-14-3-8-19(26-2)18(9-14)23-20(25)17(10-21)12-22-11-15-4-6-16(13-24)7-5-15/h3-9,12,22,24H,11,13H2,1-2H3,(H,23,25)/b17-12-
InChIKeyPTAFRMJSTPEYNU-ATVHPVEESA-N
XLogP2.63
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.63
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)-3-[(4-bromophenyl)methylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858420
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108858352
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858345
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858425
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108858108
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858412) is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1.
What is the InChIKey of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is PTAFRMJSTPEYNU-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14-3-8-19(26-2)18(9-14)23-20(25)17(10-21)12-22-11-15-4-6-16(13-24)7-5-15/h3-9,12,22,24H,11,13H2,1-2H3,(H,23,25)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 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-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).