1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone

C12H23N3O — CID 107067220

IUPAC1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
SMILESCC1CCCNC1C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O/c1-10-4-2-6-14-11(10)12(16)15-8-3-5-13-7-9-15/h10-11,13-14H,2-9H2,1H3
InChIKeyHEBYRYOVUYACNC-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.20
Rot. Bonds1

About 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone

1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone (PubChem CID 107067220) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
PubChem CID107067220
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone
SMILESCC1CCCNC1C(=O)N1CCCNCC1
InChIInChI=1S/C12H23N3O/c1-10-4-2-6-14-11(10)12(16)15-8-3-5-13-7-9-15/h10-11,13-14H,2-9H2,1H3
InChIKeyHEBYRYOVUYACNC-UHFFFAOYSA-N
XLogP0.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone (CID 107067220) is 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone is CC1CCCNC1C(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone?
The InChIKey is HEBYRYOVUYACNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10-4-2-6-14-11(10)12(16)15-8-3-5-13-7-9-15/h10-11,13-14H,2-9H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone?
1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone has a molecular weight of 225.34 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(3-methylpiperidin-2-yl)methanone is sourced from PubChem (CID 107067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).