4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide

C18H27N3O3 — CID 70822677

IUPAC4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cc(C)c1O
InChIInChI=1S/C18H27N3O3/c1-11(2)15(18(24)21-7-5-19-6-8-21)20-17(23)14-9-12(3)16(22)13(4)10-14/h9-11,15,19,22H,5-8H2,1-4H3,(H,20,23)/t15-/m0/s1
InChIKeyXFGQPLRAJIOESH-HNNXBMFYSA-N
MW333.43 g/mol
LogP1.20
Rot. Bonds4

About 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide

4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide (PubChem CID 70822677) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
PubChem CID70822677
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide
SMILESCc1cc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cc(C)c1O
InChIInChI=1S/C18H27N3O3/c1-11(2)15(18(24)21-7-5-19-6-8-21)20-17(23)14-9-12(3)16(22)13(4)10-14/h9-11,15,19,22H,5-8H2,1-4H3,(H,20,23)/t15-/m0/s1
InChIKeyXFGQPLRAJIOESH-HNNXBMFYSA-N
XLogP1.20
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
4-tert-butyl-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119418511
4-ethoxy-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)benzamide
CID 119403546
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide;hydrochloride
CID 119416007
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide;hydrochloride
CID 119415508
2-chloro-N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 119415950
2,2-dimethyl-N-(3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl)propanamide
CID 82020291
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-(3-chloro-4-methylphenyl)-4-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55769078
N-[(2R)-1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 9115909
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The IUPAC name of 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide (CID 70822677) is 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide is Cc1cc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cc(C)c1O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
The InChIKey is XFGQPLRAJIOESH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-11(2)15(18(24)21-7-5-19-6-8-21)20-17(23)14-9-12(3)16(22)13(4)10-14/h9-11,15,19,22H,5-8H2,1-4H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide?
4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide has a molecular weight of 333.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-N-[(2S)-3-methyl-1-oxo-1-piperazin-1-ylbutan-2-yl]benzamide is sourced from PubChem (CID 70822677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).