6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one

C13H26N4O — CID 115100401

IUPAC6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one
SMILESCC1CNCCN(CCN2CCN(C)CC2)C1=O
InChIInChI=1S/C13H26N4O/c1-12-11-14-3-4-17(13(12)18)10-9-16-7-5-15(2)6-8-16/h12,14H,3-11H2,1-2H3
InChIKeyCWANBFDVDCKATL-UHFFFAOYSA-N
MW254.38 g/mol
LogP-0.70
Rot. Bonds3

About 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one

6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one (PubChem CID 115100401) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one
PubChem CID115100401
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC Name6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one
SMILESCC1CNCCN(CCN2CCN(C)CC2)C1=O
InChIInChI=1S/C13H26N4O/c1-12-11-14-3-4-17(13(12)18)10-9-16-7-5-15(2)6-8-16/h12,14H,3-11H2,1-2H3
InChIKeyCWANBFDVDCKATL-UHFFFAOYSA-N
XLogP-0.70
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one (CID 115100401) is 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one is CC1CNCCN(CCN2CCN(C)CC2)C1=O.
What is the InChIKey of 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one?
The InChIKey is CWANBFDVDCKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-12-11-14-3-4-17(13(12)18)10-9-16-7-5-15(2)6-8-16/h12,14H,3-11H2,1-2H3.
What are the key properties of 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one?
6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one has a molecular weight of 254.38 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 115100401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).