(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C20H20ClN3O — CID 108851071

IUPAC(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)24-20(25)17(10-22)12-23-11-16-4-6-18(21)7-5-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyHRDILTJMBZEWEH-ATVHPVEESA-N
MW353.85 g/mol
LogP4.40
Rot. Bonds5

About (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851071) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851071
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\NCc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)24-20(25)17(10-22)12-23-11-16-4-6-18(21)7-5-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-
InChIKeyHRDILTJMBZEWEH-ATVHPVEESA-N
XLogP4.40
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3-[(3-fluorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851340
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-N-(3-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108860367
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(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)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851249
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108859466
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108860793

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851071) is (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\NCc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is HRDILTJMBZEWEH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-13-8-14(2)19(15(3)9-13)24-20(25)17(10-22)12-23-11-16-4-6-18(21)7-5-16/h4-9,12,23H,11H2,1-3H3,(H,24,25)/b17-12-.
What are the key properties of (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).