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

C16H21Cl2NO — CID 13101265

IUPAC(E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIInChI=1S/C16H21Cl2NO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+
InChIKeyGGKDWEAIUIWIND-RUDMXATFSA-N
MW314.26 g/mol
LogP4.51
Rot. Bonds6

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

(E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide (PubChem CID 13101265) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
PubChem CID13101265
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIInChI=1S/C16H21Cl2NO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+
InChIKeyGGKDWEAIUIWIND-RUDMXATFSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The IUPAC name of (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide (CID 13101265) is (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide.
What is the SMILES notation for (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The canonical SMILES for (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide is CC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C.
What is the InChIKey of (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
The InChIKey is GGKDWEAIUIWIND-RUDMXATFSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+.
What are the key properties of (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide?
(E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide has a molecular weight of 314.26 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)pent-2-enamide is sourced from PubChem (CID 13101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).