1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone

C12H23N3O2 — CID 113265250

IUPAC1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
SMILESCOC1(C(=O)N2CCCNCC2)CCNCC1
InChIInChI=1S/C12H23N3O2/c1-17-12(3-6-14-7-4-12)11(16)15-9-2-5-13-8-10-15/h13-14H,2-10H2,1H3
InChIKeyAFZGMIYPJQNLHQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.42
Rot. Bonds2

About 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone

1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone (PubChem CID 113265250) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
PubChem CID113265250
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone
SMILESCOC1(C(=O)N2CCCNCC2)CCNCC1
InChIInChI=1S/C12H23N3O2/c1-17-12(3-6-14-7-4-12)11(16)15-9-2-5-13-8-10-15/h13-14H,2-10H2,1H3
InChIKeyAFZGMIYPJQNLHQ-UHFFFAOYSA-N
XLogP-0.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone (CID 113265250) is 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone is COC1(C(=O)N2CCCNCC2)CCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone?
The InChIKey is AFZGMIYPJQNLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-17-12(3-6-14-7-4-12)11(16)15-9-2-5-13-8-10-15/h13-14H,2-10H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone?
1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone has a molecular weight of 241.33 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-methoxypiperidin-4-yl)methanone is sourced from PubChem (CID 113265250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).