(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide

C20H21N3O — CID 108857390

IUPAC(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCCc2ccccc2)c1C
InChIInChI=1S/C20H21N3O/c1-15-7-6-10-19(16(15)2)23-20(24)18(13-21)14-22-12-11-17-8-4-3-5-9-17/h3-10,14,22H,11-12H2,1-2H3,(H,23,24)/b18-14-
InChIKeyIDSVGRRKDUMGPC-JXAWBTAJSA-N
MW319.41 g/mol
LogP3.48
Rot. Bonds6

About (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide (PubChem CID 108857390) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
PubChem CID108857390
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\NCCc2ccccc2)c1C
InChIInChI=1S/C20H21N3O/c1-15-7-6-10-19(16(15)2)23-20(24)18(13-21)14-22-12-11-17-8-4-3-5-9-17/h3-10,14,22H,11-12H2,1-2H3,(H,23,24)/b18-14-
InChIKeyIDSVGRRKDUMGPC-JXAWBTAJSA-N
XLogP3.48
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enamide
CID 108857518
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(furan-2-ylmethylamino)prop-2-enamide
CID 108857466
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857509
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108843147
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enamide
CID 108857472
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide (CID 108857390) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\NCCc2ccccc2)c1C.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide?
The InChIKey is IDSVGRRKDUMGPC-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-7-6-10-19(16(15)2)23-20(24)18(13-21)14-22-12-11-17-8-4-3-5-9-17/h3-10,14,22H,11-12H2,1-2H3,(H,23,24)/b18-14-.
What are the key properties of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide?
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide is sourced from PubChem (CID 108857390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).