7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one

C13H23N3O — CID 116574886

IUPAC7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
SMILESCn1ccnc1CC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H23N3O/c1-13(2,6-7-14)5-4-11(17)10-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3
InChIKeyPDESKMZTCCAKDL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.69
Rot. Bonds7

About 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one

7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one (PubChem CID 116574886) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one.

Molecular Properties

Compound Name7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
PubChem CID116574886
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
SMILESCn1ccnc1CC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H23N3O/c1-13(2,6-7-14)5-4-11(17)10-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3
InChIKeyPDESKMZTCCAKDL-UHFFFAOYSA-N
XLogP1.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-5-methyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116581679
1-tert-butylsulfanyl-3-(1-methylimidazol-2-yl)propan-2-one
CID 79743927
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272
1-(1-methylimidazol-2-yl)-4-piperidin-4-ylbutan-2-one
CID 116563440
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
CID 65287582
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313
5-amino-5-methyl-1-(1-propylimidazol-2-yl)hexan-2-one
CID 116571370
1-anilino-3-(1-methylimidazol-2-yl)propan-2-one
CID 116555402
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574883
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085

Frequently Asked Questions

What is the IUPAC name of 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one?
The IUPAC name of 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one (CID 116574886) is 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one.
What is the SMILES notation for 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one?
The canonical SMILES for 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one is Cn1ccnc1CC(=O)CCC(C)(C)CCN.
What is the InChIKey of 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one?
The InChIKey is PDESKMZTCCAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-13(2,6-7-14)5-4-11(17)10-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3.
What are the key properties of 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one?
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one is sourced from PubChem (CID 116574886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).