2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone

C19H27N3O3 — CID 71140798

IUPAC2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(NCC(=O)N2CCN(CC3CCCO3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-15(23)16-4-6-17(7-5-16)20-13-19(24)22-10-8-21(9-11-22)14-18-3-2-12-25-18/h4-7,18,20H,2-3,8-14H2,1H3
InChIKeyPSICCBPTERILHK-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.62
Rot. Bonds6

About 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone

2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 71140798) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID71140798
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(NCC(=O)N2CCN(CC3CCCO3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-15(23)16-4-6-17(7-5-16)20-13-19(24)22-10-8-21(9-11-22)14-18-3-2-12-25-18/h4-7,18,20H,2-3,8-14H2,1H3
InChIKeyPSICCBPTERILHK-UHFFFAOYSA-N
XLogP1.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
4-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113105457
[4-(methylamino)phenyl]-[4-(oxan-2-ylmethyl)piperazin-1-yl]methanone
CID 139375674
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246
1-(3-methylphenyl)-3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]urea
CID 55678475
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
2-methoxy-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 94794263
N-(4-ethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105474
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone (CID 71140798) is 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone is CC(=O)c1ccc(NCC(=O)N2CCN(CC3CCCO3)CC2)cc1.
What is the InChIKey of 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is PSICCBPTERILHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-15(23)16-4-6-17(7-5-16)20-13-19(24)22-10-8-21(9-11-22)14-18-3-2-12-25-18/h4-7,18,20H,2-3,8-14H2,1H3.
What are the key properties of 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone?
2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 345.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylanilino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71140798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).