(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C18H24ClN3O — CID 108835925

IUPAC(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCCCCN(/C=C(/C#N)C(=O)NCc1ccccc1Cl)CCC
InChIInChI=1S/C18H24ClN3O/c1-3-5-11-22(10-4-2)14-16(12-20)18(23)21-13-15-8-6-7-9-17(15)19/h6-9,14H,3-5,10-11,13H2,1-2H3,(H,21,23)/b16-14-
InChIKeyJLIWQPJPVZCGCJ-PEZBUJJGSA-N
MW333.86 g/mol
LogP3.88
Rot. Bonds9

About (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 108835925) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID108835925
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESCCCCN(/C=C(/C#N)C(=O)NCc1ccccc1Cl)CCC
InChIInChI=1S/C18H24ClN3O/c1-3-5-11-22(10-4-2)14-16(12-20)18(23)21-13-15-8-6-7-9-17(15)19/h6-9,14H,3-5,10-11,13H2,1-2H3,(H,21,23)/b16-14-
InChIKeyJLIWQPJPVZCGCJ-PEZBUJJGSA-N
XLogP3.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.88
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)-2-cyano-3-(dibutylamino)-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825179
(Z)-2-cyano-3-(dibutylamino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863428
(Z)-3-(N-acetyl-4-aminoanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835776
(Z)-2-cyano-3-(dibutylamino)-N-propylprop-2-enamide
CID 108820332
(Z)-2-cyano-3-(dibutylamino)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850816
(Z)-2-cyano-3-(dibutylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840054
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-2-cyano-3-(dipropylamino)-N-(2-methylphenyl)prop-2-enamide
CID 108821492
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 108835925) is (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide is CCCCN(/C=C(/C#N)C(=O)NCc1ccccc1Cl)CCC.
What is the InChIKey of (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is JLIWQPJPVZCGCJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-3-5-11-22(10-4-2)14-16(12-20)18(23)21-13-15-8-6-7-9-17(15)19/h6-9,14H,3-5,10-11,13H2,1-2H3,(H,21,23)/b16-14-.
What are the key properties of (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 333.86 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[butyl(propyl)amino]-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108835925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).