6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one

C17H25ClN2O — CID 106818668

IUPAC6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
SMILESCc1ccc(C2C(N)CCCC(=O)N2CC(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-11(2)10-20-16(21)6-4-5-15(19)17(20)13-8-7-12(3)14(18)9-13/h7-9,11,15,17H,4-6,10,19H2,1-3H3
InChIKeyIHMTXUBPJLKYLJ-UHFFFAOYSA-N
MW308.85 g/mol
LogP3.69
Rot. Bonds3

About 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one

6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one (PubChem CID 106818668) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
PubChem CID106818668
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one
SMILESCc1ccc(C2C(N)CCCC(=O)N2CC(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O/c1-11(2)10-20-16(21)6-4-5-15(19)17(20)13-8-7-12(3)14(18)9-13/h7-9,11,15,17H,4-6,10,19H2,1-3H3
InChIKeyIHMTXUBPJLKYLJ-UHFFFAOYSA-N
XLogP3.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-6-(3-cyclopropylphenyl)-1-(2-methylpropyl)piperidin-2-one
CID 79973429
6-amino-7-(3-bromo-4-methylphenyl)-1-propylazepan-2-one
CID 105411529
6-amino-7-(5-chloro-1,3-thiazol-2-yl)-1-(2-methylpropyl)azepan-2-one
CID 107125594
4-amino-5-(4-bromo-3-methylphenyl)-1-(2-methylpropyl)pyrrolidin-2-one
CID 66479503
2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
CID 81159300
5-amino-4-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-4H-imidazol-2-one
CID 106819343
6-amino-7-(4-cyclopropylphenyl)-1-ethylazepan-2-one
CID 79978466
6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
CID 66163552
2-(3-chloro-4-methylphenyl)cyclopentan-1-amine
CID 103852573
6-amino-1-(2-methylpropyl)-7-(3-propylimidazol-4-yl)azepan-2-one
CID 66129381
6-amino-7-(3-chloro-4-methoxyphenyl)-1-cyclopropylazepan-2-one
CID 65021981
5-amino-6-(3-chloro-4-methylphenyl)piperidin-2-one
CID 106818871

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one?
The IUPAC name of 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one (CID 106818668) is 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one.
What is the SMILES notation for 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one?
The canonical SMILES for 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one is Cc1ccc(C2C(N)CCCC(=O)N2CC(C)C)cc1Cl.
What is the InChIKey of 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one?
The InChIKey is IHMTXUBPJLKYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-11(2)10-20-16(21)6-4-5-15(19)17(20)13-8-7-12(3)14(18)9-13/h7-9,11,15,17H,4-6,10,19H2,1-3H3.
What are the key properties of 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one?
6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one has a molecular weight of 308.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-chloro-4-methylphenyl)-1-(2-methylpropyl)azepan-2-one is sourced from PubChem (CID 106818668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).