1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one

C13H26N4O — CID 69055944

IUPAC1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one
SMILESCC1CCCN(C(=O)CCN2CCNCC2)CN1
InChIInChI=1S/C13H26N4O/c1-12-3-2-7-17(11-15-12)13(18)4-8-16-9-5-14-6-10-16/h12,14-15H,2-11H2,1H3
InChIKeyMJJKILVQSGQSQC-UHFFFAOYSA-N
MW254.38 g/mol
LogP-0.16
Rot. Bonds3

About 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one

1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one (PubChem CID 69055944) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one
PubChem CID69055944
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one
SMILESCC1CCCN(C(=O)CCN2CCNCC2)CN1
InChIInChI=1S/C13H26N4O/c1-12-3-2-7-17(11-15-12)13(18)4-8-16-9-5-14-6-10-16/h12,14-15H,2-11H2,1H3
InChIKeyMJJKILVQSGQSQC-UHFFFAOYSA-N
XLogP-0.16
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one (CID 69055944) is 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one is CC1CCCN(C(=O)CCN2CCNCC2)CN1.
What is the InChIKey of 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is MJJKILVQSGQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-12-3-2-7-17(11-15-12)13(18)4-8-16-9-5-14-6-10-16/h12,14-15H,2-11H2,1H3.
What are the key properties of 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one?
1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 254.38 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-diazepan-1-yl)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 69055944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).