2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

C17H32N4O2 — CID 124754164

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCN1CCCN(CC(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1
InChIInChI=1S/C17H32N4O2/c1-18-5-3-6-19(8-7-18)15-17(22)21-11-9-20(10-12-21)14-16-4-2-13-23-16/h16H,2-15H2,1H3/t16-/m1/s1
InChIKeyNKFQSUICVGKKDY-MRXNPFEDSA-N
MW324.47 g/mol
LogP-0.05
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 124754164) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID124754164
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCN1CCCN(CC(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1
InChIInChI=1S/C17H32N4O2/c1-18-5-3-6-19(8-7-18)15-17(22)21-11-9-20(10-12-21)14-16-4-2-13-23-16/h16H,2-15H2,1H3/t16-/m1/s1
InChIKeyNKFQSUICVGKKDY-MRXNPFEDSA-N
XLogP-0.05
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (CID 124754164) is 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is CN1CCCN(CC(=O)N2CCN(C[C@H]3CCCO3)CC2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is NKFQSUICVGKKDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-18-5-3-6-19(8-7-18)15-17(22)21-11-9-20(10-12-21)14-16-4-2-13-23-16/h16H,2-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 324.47 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124754164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).