(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide

C20H20ClN3O — CID 108822372

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClN3O/c1-15-9-10-18(12-19(15)21)24-20(25)17(13-22)14-23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,23H,5,8,11H2,1H3,(H,24,25)/b17-14-
InChIKeyMWHINHZZZVHFHL-VKAVYKQESA-N
MW353.85 g/mol
LogP4.22
Rot. Bonds7

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide (PubChem CID 108822372) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
PubChem CID108822372
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClN3O/c1-15-9-10-18(12-19(15)21)24-20(25)17(13-22)14-23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,23H,5,8,11H2,1H3,(H,24,25)/b17-14-
InChIKeyMWHINHZZZVHFHL-VKAVYKQESA-N
XLogP4.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.22
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)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822276
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108822198
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108827592
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-2-cyano-N-(2-ethyl-6-methylphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108850992

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide (CID 108822372) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\NCCCc2ccccc2)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide?
The InChIKey is MWHINHZZZVHFHL-VKAVYKQESA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-15-9-10-18(12-19(15)21)24-20(25)17(13-22)14-23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,23H,5,8,11H2,1H3,(H,24,25)/b17-14-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide is sourced from PubChem (CID 108822372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).