4-(2-methylpentan-3-ylamino)azepan-2-one

C12H24N2O — CID 63902955

IUPAC4-(2-methylpentan-3-ylamino)azepan-2-one
SMILESCCC(NC1CCCNC(=O)C1)C(C)C
InChIInChI=1S/C12H24N2O/c1-4-11(9(2)3)14-10-6-5-7-13-12(15)8-10/h9-11,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyGONDZRFPPXGJLK-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.68
Rot. Bonds4

About 4-(2-methylpentan-3-ylamino)azepan-2-one

4-(2-methylpentan-3-ylamino)azepan-2-one (PubChem CID 63902955) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-(2-methylpentan-3-ylamino)azepan-2-one.

Molecular Properties

Compound Name4-(2-methylpentan-3-ylamino)azepan-2-one
PubChem CID63902955
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-(2-methylpentan-3-ylamino)azepan-2-one
SMILESCCC(NC1CCCNC(=O)C1)C(C)C
InChIInChI=1S/C12H24N2O/c1-4-11(9(2)3)14-10-6-5-7-13-12(15)8-10/h9-11,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyGONDZRFPPXGJLK-UHFFFAOYSA-N
XLogP1.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpentan-3-ylamino)azepan-2-one?
The IUPAC name of 4-(2-methylpentan-3-ylamino)azepan-2-one (CID 63902955) is 4-(2-methylpentan-3-ylamino)azepan-2-one.
What is the SMILES notation for 4-(2-methylpentan-3-ylamino)azepan-2-one?
The canonical SMILES for 4-(2-methylpentan-3-ylamino)azepan-2-one is CCC(NC1CCCNC(=O)C1)C(C)C.
What is the InChIKey of 4-(2-methylpentan-3-ylamino)azepan-2-one?
The InChIKey is GONDZRFPPXGJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-4-11(9(2)3)14-10-6-5-7-13-12(15)8-10/h9-11,14H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 4-(2-methylpentan-3-ylamino)azepan-2-one?
4-(2-methylpentan-3-ylamino)azepan-2-one has a molecular weight of 212.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpentan-3-ylamino)azepan-2-one is sourced from PubChem (CID 63902955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).