1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one

C19H29N3O2 — CID 97123892

IUPAC1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
SMILESCCCCN1CCN(C(=O)[C@H](c2cccc(C)c2)N(C)C)CC1=O
InChIInChI=1S/C19H29N3O2/c1-5-6-10-21-11-12-22(14-17(21)23)19(24)18(20(3)4)16-9-7-8-15(2)13-16/h7-9,13,18H,5-6,10-12,14H2,1-4H3/t18-/m0/s1
InChIKeyIKBQLRXONUJIAU-SFHVURJKSA-N
MW331.46 g/mol
LogP2.07
Rot. Bonds6

About 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one

1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one (PubChem CID 97123892) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
PubChem CID97123892
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
SMILESCCCCN1CCN(C(=O)[C@H](c2cccc(C)c2)N(C)C)CC1=O
InChIInChI=1S/C19H29N3O2/c1-5-6-10-21-11-12-22(14-17(21)23)19(24)18(20(3)4)16-9-7-8-15(2)13-16/h7-9,13,18H,5-6,10-12,14H2,1-4H3/t18-/m0/s1
InChIKeyIKBQLRXONUJIAU-SFHVURJKSA-N
XLogP2.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one
CID 72871012
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 97153883
4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
1-butyl-4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
CID 56709063
2-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
CID 70619630
1-butyl-4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
CID 95211094
2-(dimethylamino)-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 72881733
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 97193821
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
(2S)-2-(dimethylamino)-2-(3-methylphenyl)-1-(1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 97125402
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 97189636
4-[4-[(2R)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 95123507

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one?
The IUPAC name of 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one (CID 97123892) is 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one.
What is the SMILES notation for 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one?
The canonical SMILES for 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one is CCCCN1CCN(C(=O)[C@H](c2cccc(C)c2)N(C)C)CC1=O.
What is the InChIKey of 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one?
The InChIKey is IKBQLRXONUJIAU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-5-6-10-21-11-12-22(14-17(21)23)19(24)18(20(3)4)16-9-7-8-15(2)13-16/h7-9,13,18H,5-6,10-12,14H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one?
1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one has a molecular weight of 331.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-2-one is sourced from PubChem (CID 97123892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).