[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C17H23N3O3 — CID 119267990

IUPAC[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNCc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C17H23N3O3/c18-12-13-3-5-14(6-4-13)16(21)19-7-9-20(10-8-19)17(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12,18H2
InChIKeyYKXYTLQAFKFSRR-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.61
Rot. Bonds3

About [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 119267990) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID119267990
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESNCc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C17H23N3O3/c18-12-13-3-5-14(6-4-13)16(21)19-7-9-20(10-8-19)17(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12,18H2
InChIKeyYKXYTLQAFKFSRR-UHFFFAOYSA-N
XLogP0.61
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 4878720
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
oxolan-2-yl-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]methanone
CID 110801198
[4-[4-(3-chlorophenyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86272765
N,N-dimethyl-4-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]benzenesulfonamide
CID 8933051
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 108547614
oxolan-2-yl-[4-[4-(pyridin-3-ylmethoxy)benzoyl]piperazin-1-yl]methanone
CID 47024168

Frequently Asked Questions

What is the IUPAC name of [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 119267990) is [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is NCc1ccc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is YKXYTLQAFKFSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c18-12-13-3-5-14(6-4-13)16(21)19-7-9-20(10-8-19)17(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12,18H2.
What are the key properties of [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 317.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 119267990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).