1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone

C19H26N2O3 — CID 110632671

IUPAC1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)CC3CCCCO3)CC2)c1
InChIInChI=1S/C19H26N2O3/c1-15-5-4-6-16(13-15)19(23)21-10-8-20(9-11-21)18(22)14-17-7-2-3-12-24-17/h4-6,13,17H,2-3,7-12,14H2,1H3
InChIKeyNGPZWTFOGRXDMC-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.24
Rot. Bonds3

About 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone

1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone (PubChem CID 110632671) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
PubChem CID110632671
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)CC3CCCCO3)CC2)c1
InChIInChI=1S/C19H26N2O3/c1-15-5-4-6-16(13-15)19(23)21-10-8-20(9-11-21)18(22)14-17-7-2-3-12-24-17/h4-6,13,17H,2-3,7-12,14H2,1H3
InChIKeyNGPZWTFOGRXDMC-UHFFFAOYSA-N
XLogP2.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110414536
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(3-methylphenyl)-[(4R)-1-[[(2R)-oxolan-2-yl]methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone
CID 124819663
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
2-cyclopentyl-1-[4-(3-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110354943
1-[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110608462
N-cyclopentyl-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 38217781
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
ethane;(4-ethylpiperazin-1-yl)-(3-methylphenyl)methanone
CID 143519775

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone (CID 110632671) is 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone is Cc1cccc(C(=O)N2CCN(C(=O)CC3CCCCO3)CC2)c1.
What is the InChIKey of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone?
The InChIKey is NGPZWTFOGRXDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-5-4-6-16(13-15)19(23)21-10-8-20(9-11-21)18(22)14-17-7-2-3-12-24-17/h4-6,13,17H,2-3,7-12,14H2,1H3.
What are the key properties of 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone?
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone has a molecular weight of 330.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone is sourced from PubChem (CID 110632671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).