(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

C21H22ClN3O — CID 108828034

IUPAC(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-2-3-6-16-9-11-19(12-10-16)25-21(26)18(13-23)15-24-14-17-7-4-5-8-20(17)22/h4-5,7-12,15,24H,2-3,6,14H2,1H3,(H,25,26)/b18-15-
InChIKeyDCEUJEKIKZEQLO-SDXDJHTJSA-N
MW367.88 g/mol
LogP4.82
Rot. Bonds8

About (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (PubChem CID 108828034) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
PubChem CID108828034
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Cl)cc1
InChIInChI=1S/C21H22ClN3O/c1-2-3-6-16-9-11-19(12-10-16)25-21(26)18(13-23)15-24-14-17-7-4-5-8-20(17)22/h4-5,7-12,15,24H,2-3,6,14H2,1H3,(H,25,26)/b18-15-
InChIKeyDCEUJEKIKZEQLO-SDXDJHTJSA-N
XLogP4.82
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.82
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

N-(4-butylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 4304434
(Z)-3-anilino-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828138
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108852916
(Z)-3-(4-anilinoanilino)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828170
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(4-butylphenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108828196
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825051
(Z)-3-(4-butylanilino)-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850667
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
[4-[[(Z)-3-(4-butylanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108828193
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (CID 108828034) is (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\NCc2ccccc2Cl)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The InChIKey is DCEUJEKIKZEQLO-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-2-3-6-16-9-11-19(12-10-16)25-21(26)18(13-23)15-24-14-17-7-4-5-8-20(17)22/h4-5,7-12,15,24H,2-3,6,14H2,1H3,(H,25,26)/b18-15-.
What are the key properties of (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
(Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide has a molecular weight of 367.88 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108828034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).