N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide

C13H15Br2NO2 — CID 58613168

IUPACN-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide
SMILESCC(=O)C(=O)N(CCCCBr)c1ccc(Br)cc1
InChIInChI=1S/C13H15Br2NO2/c1-10(17)13(18)16(9-3-2-8-14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-9H2,1H3
InChIKeyHTNIPDZZLNEZGJ-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.55
Rot. Bonds6

About N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide

N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide (PubChem CID 58613168) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide
PubChem CID58613168
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC NameN-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide
SMILESCC(=O)C(=O)N(CCCCBr)c1ccc(Br)cc1
InChIInChI=1S/C13H15Br2NO2/c1-10(17)13(18)16(9-3-2-8-14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-9H2,1H3
InChIKeyHTNIPDZZLNEZGJ-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetyl-2-phenyl-5H-1,3-oxazol-4-yl)butyl]-N-(4-bromophenyl)-2-oxopropanamide
CID 58613173
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
5-bromo-N-(5-bromopentyl)-N,2-dimethylbenzamide
CID 107206197
2-(N-acetyl-4-bromoanilino)-N-butyl-N-methylacetamide
CID 113172969
3-(N-acetyl-4-bromoanilino)-N-methyl-N-phenylpropanamide
CID 113128623
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
2-(N-acetyl-4-bromoanilino)-N-[3-(dimethylamino)propyl]acetamide
CID 113172934
N-(4-bromophenyl)-N-(2-chloroethyl)carbamate
CID 57376239
2-bromo-N-(4-bromophenyl)-N-methylacetamide
CID 174990155
4-bromo-N,N-dipentylbenzamide
CID 4599077
3-bromo-N-butyl-N-phenylbenzamide
CID 17256559
2-(N-acetyl-4-bromoanilino)-N-tert-butylacetamide
CID 113172965

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide?
The IUPAC name of N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide (CID 58613168) is N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide.
What is the SMILES notation for N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide?
The canonical SMILES for N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide is CC(=O)C(=O)N(CCCCBr)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide?
The InChIKey is HTNIPDZZLNEZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-10(17)13(18)16(9-3-2-8-14)12-6-4-11(15)5-7-12/h4-7H,2-3,8-9H2,1H3.
What are the key properties of N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide?
N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide has a molecular weight of 377.08 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-N-(4-bromophenyl)-2-oxopropanamide is sourced from PubChem (CID 58613168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).