(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one

C21H31N3O2 — CID 97207797

IUPAC(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-3-4-7-19-21(26)22(2)14-15-24(19)20(25)18-10-8-17(9-11-18)16-23-12-5-6-13-23/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyYLLMXDYEAHVAEO-IBGZPJMESA-N
MW357.50 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one

(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one (PubChem CID 97207797) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
PubChem CID97207797
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one
SMILESCCCC[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H31N3O2/c1-3-4-7-19-21(26)22(2)14-15-24(19)20(25)18-10-8-17(9-11-18)16-23-12-5-6-13-23/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1
InChIKeyYLLMXDYEAHVAEO-IBGZPJMESA-N
XLogP2.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-1-methyl-4-[4-(phenoxymethyl)benzoyl]piperazin-2-one
CID 131941063
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
3-butyl-1-methyl-4-[4-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-2-one
CID 70745000
3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 70741313
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
4-(3H-benzimidazole-5-carbonyl)-3-butyl-1-methylpiperazin-2-one
CID 70756865
(3R)-3-butyl-4-[4-(5-methoxy-3-pyridinyl)benzoyl]-1-methylpiperazin-2-one
CID 126428549
N-[3-[(2S)-2-butyl-4-methyl-3-oxopiperazine-1-carbonyl]-4-chlorophenyl]acetamide
CID 95122588
2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide
CID 70737300
methyl 3-[[(2R)-2-butyl-4-methyl-3-oxopiperazine-1-carbonyl]amino]-4-methoxybenzoate
CID 97436839
N-[3-[(2S)-2-butyl-4-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]-4-methylbenzamide
CID 97150580
3-butyl-1-methyl-4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-2-one
CID 70788238

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one?
The IUPAC name of (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one (CID 97207797) is (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one?
The canonical SMILES for (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one is CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one?
The InChIKey is YLLMXDYEAHVAEO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-4-7-19-21(26)22(2)14-15-24(19)20(25)18-10-8-17(9-11-18)16-23-12-5-6-13-23/h8-11,19H,3-7,12-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one?
(3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-1-methyl-4-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 97207797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).