3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one

C20H27N3O2 — CID 110362987

IUPAC3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(CC)C(=O)N1CCN(Cc2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C20H27N3O2/c1-3-15(4-2)20(25)23-11-9-22(10-12-23)14-17-13-16-7-5-6-8-18(16)21-19(17)24/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,24)
InChIKeyFIDSHODQPPSUDG-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.61
Rot. Bonds5

About 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one

3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 110362987) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID110362987
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(CC)C(=O)N1CCN(Cc2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C20H27N3O2/c1-3-15(4-2)20(25)23-11-9-22(10-12-23)14-17-13-16-7-5-6-8-18(16)21-19(17)24/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,24)
InChIKeyFIDSHODQPPSUDG-UHFFFAOYSA-N
XLogP2.61
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-benzoylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 110362990
6-ethyl-3-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 110363280
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 110019820
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-[[4-(2-methylpropyl)-5-oxo-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
CID 126464222
3-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 56759152
3-[(4-benzoylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 110363111
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
phenyl 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxylate
CID 110363139
methyl 4-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxylate
CID 110363188
N,N-diethyl-4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
CID 110363088
6-methyl-3-[[4-(3-methylbenzoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 110363164

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one (CID 110362987) is 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one is CCC(CC)C(=O)N1CCN(Cc2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is FIDSHODQPPSUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-15(4-2)20(25)23-11-9-22(10-12-23)14-17-13-16-7-5-6-8-18(16)21-19(17)24/h5-8,13,15H,3-4,9-12,14H2,1-2H3,(H,21,24).
What are the key properties of 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one?
3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 341.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 110362987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).