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

C19H19N3O2 — CID 108821597

IUPAC(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1
InChIInChI=1S/C19H19N3O2/c1-14-4-2-3-5-18(14)22-19(24)17(10-20)12-21-11-15-6-8-16(13-23)9-7-15/h2-9,12,21,23H,11,13H2,1H3,(H,22,24)/b17-12-
InChIKeyGWMPPUPDPFWCHJ-ATVHPVEESA-N
MW321.38 g/mol
LogP2.62
Rot. Bonds6

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

(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821597) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821597
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1
InChIInChI=1S/C19H19N3O2/c1-14-4-2-3-5-18(14)22-19(24)17(10-20)12-21-11-15-6-8-16(13-23)9-7-15/h2-9,12,21,23H,11,13H2,1H3,(H,22,24)/b17-12-
InChIKeyGWMPPUPDPFWCHJ-ATVHPVEESA-N
XLogP2.62
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-3-(benzylamino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855171
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821462
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858412
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855349
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827562
(Z)-3-(benzylamino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820967
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
4-[[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108843339
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide (CID 108821597) is (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\NCc1ccc(CO)cc1.
What is the InChIKey of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is GWMPPUPDPFWCHJ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14-4-2-3-5-18(14)22-19(24)17(10-20)12-21-11-15-6-8-16(13-23)9-7-15/h2-9,12,21,23H,11,13H2,1H3,(H,22,24)/b17-12-.
What are the key properties of (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).