1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide

C29H41BrN2O2 — CID 142987962

IUPAC1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(C)=O)c1ccccc1.CCCC1(CCC)CCN(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H24BrNO.C12H17NO/c1-3-9-17(10-4-2)11-12-19(16(17)20)13-14-5-7-15(18)8-6-14;1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h5-8H,3-4,9-13H2,1-2H3;4-6,8-9,12H,3,7H2,1-2H3,(H,13,14)
InChIKeyJIMXZKHTXPYZIA-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.43
Rot. Bonds10

About 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide

1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide (PubChem CID 142987962) has the molecular formula C29H41BrN2O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide
PubChem CID142987962
Molecular FormulaC29H41BrN2O2
Molecular Weight529.56 g/mol
Exact Mass528.24
IUPAC Name1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide
SMILESCCCC(NC(C)=O)c1ccccc1.CCCC1(CCC)CCN(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C17H24BrNO.C12H17NO/c1-3-9-17(10-4-2)11-12-19(16(17)20)13-14-5-7-15(18)8-6-14;1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h5-8H,3-4,9-13H2,1-2H3;4-6,8-9,12H,3,7H2,1-2H3,(H,13,14)
InChIKeyJIMXZKHTXPYZIA-UHFFFAOYSA-N
XLogP7.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[2-[(4-methylsulfonylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]acetamide;hydrochloride
CID 69373335
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 11467678
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-3,4-dimethoxybenzamide
CID 11467702
4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid
CID 59998727
1-[(4-methoxyphenyl)methyl]-3,3-dipropylpyrrolidin-2-one
CID 142987888
N-[3-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-(4-methoxyphenyl)propyl]-2-methoxyacetamide
CID 59998722
N-[3-[2-[(4-chlorophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
CID 72618129
8-(3-amino-3-phenylpropyl)-2-[(4-bromophenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 59998812
N-[4-[[8-(3,3-diphenylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]acetamide
CID 11397835
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
N-[3-[2-[(4-ethoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]-2-methylpropanamide
CID 72618166
N-[(1S)-3-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]benzamide
CID 11433114

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide (CID 142987962) is 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide is CCCC(NC(C)=O)c1ccccc1.CCCC1(CCC)CCN(Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide?
The InChIKey is JIMXZKHTXPYZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO.C12H17NO/c1-3-9-17(10-4-2)11-12-19(16(17)20)13-14-5-7-15(18)8-6-14;1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h5-8H,3-4,9-13H2,1-2H3;4-6,8-9,12H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide?
1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide has a molecular weight of 529.56 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3,3-dipropylpyrrolidin-2-one;N-(1-phenylbutyl)acetamide is sourced from PubChem (CID 142987962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).