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

C16H21Cl2NO — CID 13101266

IUPAC(E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H21Cl2NO/c1-12(17)5-10-15(20)19(16(2,3)4)11-13-6-8-14(18)9-7-13/h5-10,12H,11H2,1-4H3/b10-5+
InChIKeyFCJZPUXPOXVIQZ-BJMVGYQFSA-N
MW314.26 g/mol
LogP4.65
Rot. Bonds4

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

(E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide (PubChem CID 13101266) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
PubChem CID13101266
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name(E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
SMILESCC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C16H21Cl2NO/c1-12(17)5-10-15(20)19(16(2,3)4)11-13-6-8-14(18)9-7-13/h5-10,12H,11H2,1-4H3/b10-5+
InChIKeyFCJZPUXPOXVIQZ-BJMVGYQFSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.65
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)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The IUPAC name of (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide (CID 13101266) is (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide is CC(Cl)/C=C/C(=O)N(Cc1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
The InChIKey is FCJZPUXPOXVIQZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-12(17)5-10-15(20)19(16(2,3)4)11-13-6-8-14(18)9-7-13/h5-10,12H,11H2,1-4H3/b10-5+.
What are the key properties of (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide?
(E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide has a molecular weight of 314.26 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide is sourced from PubChem (CID 13101266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).