(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide

C17H21ClN2O — CID 13121818

IUPAC(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C
InChIInChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+
InChIKeyBOVMTMZFXUMNPZ-RUDMXATFSA-N
MW304.82 g/mol
LogP3.73
Rot. Bonds6

About (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide

(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide (PubChem CID 13121818) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
PubChem CID13121818
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C
InChIInChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+
InChIKeyBOVMTMZFXUMNPZ-RUDMXATFSA-N
XLogP3.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The IUPAC name of (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide (CID 13121818) is (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide.
What is the SMILES notation for (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The canonical SMILES for (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide is CC(Cl)/C=C/C(=O)N(Cc1ccc(C#N)cc1)CC(C)C.
What is the InChIKey of (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The InChIKey is BOVMTMZFXUMNPZ-RUDMXATFSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-13(2)11-20(17(21)9-4-14(3)18)12-16-7-5-15(10-19)6-8-16/h4-9,13-14H,11-12H2,1-3H3/b9-4+.
What are the key properties of (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
(E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide has a molecular weight of 304.82 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(4-cyanophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide is sourced from PubChem (CID 13121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).