3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one

C13H22N2O — CID 103841206

IUPAC3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCC1(C2CC2)CC1
InChIInChI=1S/C13H22N2O/c16-12-11(3-1-2-8-14-12)15-9-13(6-7-13)10-4-5-10/h10-11,15H,1-9H2,(H,14,16)
InChIKeyCAHPOLUQMODIKG-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.43
Rot. Bonds4

About 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one

3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one (PubChem CID 103841206) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one
PubChem CID103841206
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCC1(C2CC2)CC1
InChIInChI=1S/C13H22N2O/c16-12-11(3-1-2-8-14-12)15-9-13(6-7-13)10-4-5-10/h10-11,15H,1-9H2,(H,14,16)
InChIKeyCAHPOLUQMODIKG-UHFFFAOYSA-N
XLogP1.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one (CID 103841206) is 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one is O=C1NCCCCC1NCC1(C2CC2)CC1.
What is the InChIKey of 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one?
The InChIKey is CAHPOLUQMODIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c16-12-11(3-1-2-8-14-12)15-9-13(6-7-13)10-4-5-10/h10-11,15H,1-9H2,(H,14,16).
What are the key properties of 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one?
3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropylcyclopropyl)methylamino]azepan-2-one is sourced from PubChem (CID 103841206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).