4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide

C17H23BrClNO — CID 70540411

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide
SMILESCCC(Br)C=CC(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIInChI=1S/C17H23BrClNO/c1-4-15(18)7-10-17(21)20(11-13(2)3)12-14-5-8-16(19)9-6-14/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyBXNAMMUBQPOZBE-UHFFFAOYSA-N
MW372.73 g/mol
LogP5.05
Rot. Bonds7

About 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide

4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide (PubChem CID 70540411) has the molecular formula C17H23BrClNO and a molecular weight of 372.73 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide
PubChem CID70540411
Molecular FormulaC17H23BrClNO
Molecular Weight372.73 g/mol
Exact Mass371.07
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide
SMILESCCC(Br)C=CC(=O)N(Cc1ccc(Cl)cc1)CC(C)C
InChIInChI=1S/C17H23BrClNO/c1-4-15(18)7-10-17(21)20(11-13(2)3)12-14-5-8-16(19)9-6-14/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyBXNAMMUBQPOZBE-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.73
LogP ≤ 55.05
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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Related Compounds

4-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-(2-methylpropyl)pent-2-enamide
CID 155891985
(E)-N-butan-2-yl-4-chloro-N-[(4-chlorophenyl)methyl]pent-2-enamide
CID 13101248
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
(E)-3-(2,6-dichlorophenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6026974
2-amino-N-[(4-chlorophenyl)methyl]-N-ethylpropanamide;hydrochloride
CID 119289283
N,N-dibenzyl-N',N'-bis(2-methylpropyl)oxamide
CID 108523671
2-[acetyl(2-methylpropyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 113158842
N-[(4-chlorophenyl)methyl]-N-[(2S)-2,4-dimethylpentyl]-2,2,2-trifluoroacetamide
CID 59122150
(E)-N,N-di(butan-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 6272400
(E)-N,N-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6140170
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylacetamide
CID 113162680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide (CID 70540411) is 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide is CCC(Br)C=CC(=O)N(Cc1ccc(Cl)cc1)CC(C)C.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide?
The InChIKey is BXNAMMUBQPOZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClNO/c1-4-15(18)7-10-17(21)20(11-13(2)3)12-14-5-8-16(19)9-6-14/h5-10,13,15H,4,11-12H2,1-3H3.
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide?
4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide has a molecular weight of 372.73 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)hex-2-enamide is sourced from PubChem (CID 70540411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).