3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one

C21H34N4O — CID 120982758

IUPAC3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCC1CC(N(C)CCC(=O)N2CCNCC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H34N4O/c1-18-16-20(8-13-25(18)17-19-6-4-3-5-7-19)23(2)12-9-21(26)24-14-10-22-11-15-24/h3-7,18,20,22H,8-17H2,1-2H3
InChIKeyOSWSOVXSKCRIIW-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.79
Rot. Bonds6

About 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one

3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120982758) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120982758
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCC1CC(N(C)CCC(=O)N2CCNCC2)CCN1Cc1ccccc1
InChIInChI=1S/C21H34N4O/c1-18-16-20(8-13-25(18)17-19-6-4-3-5-7-19)23(2)12-9-21(26)24-14-10-22-11-15-24/h3-7,18,20,22H,8-17H2,1-2H3
InChIKeyOSWSOVXSKCRIIW-UHFFFAOYSA-N
XLogP1.79
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120982758) is 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one is CC1CC(N(C)CCC(=O)N2CCNCC2)CCN1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is OSWSOVXSKCRIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18-16-20(8-13-25(18)17-19-6-4-3-5-7-19)23(2)12-9-21(26)24-14-10-22-11-15-24/h3-7,18,20,22H,8-17H2,1-2H3.
What are the key properties of 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 358.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120982758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).