6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one

C13H22N4O — CID 66116437

IUPAC6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one
SMILESCC(C)N1C(=O)CCCC(N)C1c1cncn1C
InChIInChI=1S/C13H22N4O/c1-9(2)17-12(18)6-4-5-10(14)13(17)11-7-15-8-16(11)3/h7-10,13H,4-6,14H2,1-3H3
InChIKeyNCXUUEGSJLONAP-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.21
Rot. Bonds2

About 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one

6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one (PubChem CID 66116437) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one
PubChem CID66116437
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one
SMILESCC(C)N1C(=O)CCCC(N)C1c1cncn1C
InChIInChI=1S/C13H22N4O/c1-9(2)17-12(18)6-4-5-10(14)13(17)11-7-15-8-16(11)3/h7-10,13H,4-6,14H2,1-3H3
InChIKeyNCXUUEGSJLONAP-UHFFFAOYSA-N
XLogP1.21
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-methyl-5-(3-methylimidazol-4-yl)pyrrolidin-2-one
CID 66118126
6-amino-1-(2-methylpropyl)-7-(3-propylimidazol-4-yl)azepan-2-one
CID 66129381
6-amino-7-(3-cyclopropylimidazol-4-yl)-1-(2-methylpropyl)azepan-2-one
CID 66163552
6-amino-7-(3-ethylimidazol-4-yl)-1-propylazepan-2-one
CID 66133666
6-amino-7-(2-methylpyrimidin-4-yl)-1-propan-2-ylazepan-2-one
CID 115529149
2-(3-methylimidazol-4-yl)cyclopropan-1-amine
CID 66119241
6-amino-7-(3-chloro-5-fluorophenyl)-1-propan-2-ylazepan-2-one
CID 114454804
5-amino-6-(3-methylimidazol-4-yl)piperidin-2-one
CID 66118968
5-amino-4-(3-methylimidazol-4-yl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967025
5-amino-6-(6-methyl-3-pyridinyl)-1-propan-2-ylpiperidin-2-one
CID 104823745
5-amino-6-(3,5-difluorophenyl)-1-propan-2-ylpiperidin-2-one
CID 106534346
1-(2-methoxyethyl)-2-(3-methylimidazol-4-yl)pyrrolidin-3-amine
CID 66118965

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one?
The IUPAC name of 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one (CID 66116437) is 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one.
What is the SMILES notation for 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one?
The canonical SMILES for 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one is CC(C)N1C(=O)CCCC(N)C1c1cncn1C.
What is the InChIKey of 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one?
The InChIKey is NCXUUEGSJLONAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9(2)17-12(18)6-4-5-10(14)13(17)11-7-15-8-16(11)3/h7-10,13H,4-6,14H2,1-3H3.
What are the key properties of 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one?
6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one has a molecular weight of 250.35 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-methylimidazol-4-yl)-1-propan-2-ylazepan-2-one is sourced from PubChem (CID 66116437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).