6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one

C13H25N3O — CID 115100520

IUPAC6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(CC2CCNCC2)C1=O
InChIInChI=1S/C13H25N3O/c1-13(2)10-15-7-8-16(12(13)17)9-11-3-5-14-6-4-11/h11,14-15H,3-10H2,1-2H3
InChIKeyCSMKJNJPWFSSIB-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.44
Rot. Bonds2

About 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one

6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one (PubChem CID 115100520) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
PubChem CID115100520
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
SMILESCC1(C)CNCCN(CC2CCNCC2)C1=O
InChIInChI=1S/C13H25N3O/c1-13(2)10-15-7-8-16(12(13)17)9-11-3-5-14-6-4-11/h11,14-15H,3-10H2,1-2H3
InChIKeyCSMKJNJPWFSSIB-UHFFFAOYSA-N
XLogP0.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 83699633
7,7-dimethyl-2-(piperidin-4-ylmethyl)-1,2,5-thiadiazepane 1,1-dioxide
CID 115101135
1-(piperidin-4-ylmethyl)pyrrolidin-2-one;dihydrochloride
CID 155973196
2-(cyclobutylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449175
6,6-dimethyl-4-propan-2-yl-1,4-diazepan-5-one
CID 83696982
6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
CID 115100535
2-methyl-8-(piperidin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 120849524
1-(2-methoxyethyl)-4-(piperidin-4-ylmethyl)piperazine-2,3-dione
CID 83290625
6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
4-(piperidin-4-ylmethyl)morpholin-3-one
CID 79469503
4-(thian-4-ylmethyl)-1,4-diazepan-5-one
CID 115100428
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one (CID 115100520) is 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one is CC1(C)CNCCN(CC2CCNCC2)C1=O.
What is the InChIKey of 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is CSMKJNJPWFSSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-13(2)10-15-7-8-16(12(13)17)9-11-3-5-14-6-4-11/h11,14-15H,3-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one?
6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 239.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).