(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide

C15H18BrN3O — CID 108815898

IUPAC(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O/c1-3-4-9-19(2)11-12(10-17)15(20)18-14-7-5-13(16)6-8-14/h5-8,11H,3-4,9H2,1-2H3,(H,18,20)/b12-11-
InChIKeyXISKFTKQIXOXGM-QXMHVHEDSA-N
MW336.23 g/mol
LogP3.53
Rot. Bonds6

About (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide

(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108815898) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide
PubChem CID108815898
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide
SMILESCCCCN(C)/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O/c1-3-4-9-19(2)11-12(10-17)15(20)18-14-7-5-13(16)6-8-14/h5-8,11H,3-4,9H2,1-2H3,(H,18,20)/b12-11-
InChIKeyXISKFTKQIXOXGM-QXMHVHEDSA-N
XLogP3.53
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.53
H-Bond Donors ≤ 51
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)-3-[butyl(methyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827455
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
CID 108823316
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850855
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 171149261
(E)-2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 154854308
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
(Z)-3-[butyl(methyl)amino]-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853829

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide (CID 108815898) is (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide is CCCCN(C)/C=C(/C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is XISKFTKQIXOXGM-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-3-4-9-19(2)11-12(10-17)15(20)18-14-7-5-13(16)6-8-14/h5-8,11H,3-4,9H2,1-2H3,(H,18,20)/b12-11-.
What are the key properties of (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 336.23 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108815898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).