1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one

C12H21N3O — CID 156580782

IUPAC1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one
SMILESCC(C)CCCCCC(=O)c1cnc(N)[nH]1
InChIInChI=1S/C12H21N3O/c1-9(2)6-4-3-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)
InChIKeyKVGKCAZQEZOQCK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.78
Rot. Bonds7

About 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one

1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one (PubChem CID 156580782) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one.

Molecular Properties

Compound Name1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one
PubChem CID156580782
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one
SMILESCC(C)CCCCCC(=O)c1cnc(N)[nH]1
InChIInChI=1S/C12H21N3O/c1-9(2)6-4-3-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)
InChIKeyKVGKCAZQEZOQCK-UHFFFAOYSA-N
XLogP2.78
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-1H-imidazol-5-yl)-6-methylheptan-1-one
CID 156580783
2-[3-(2-amino-1H-imidazol-5-yl)-3-oxopropyl]guanidine;hydrochloride
CID 54604744
18-methyl-1-phenylnonadecan-1-one
CID 141198244
N-(5-amino-2-pyridinyl)-6-methylheptanamide
CID 115273760
6-methyl-1-phenylheptan-1-one
CID 64505975
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
N-[4-(2-amino-1H-imidazol-5-yl)tridecyl]butanamide
CID 175568341
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one?
The IUPAC name of 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one (CID 156580782) is 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one.
What is the SMILES notation for 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one?
The canonical SMILES for 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one is CC(C)CCCCCC(=O)c1cnc(N)[nH]1.
What is the InChIKey of 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one?
The InChIKey is KVGKCAZQEZOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)6-4-3-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15).
What are the key properties of 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one?
1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one has a molecular weight of 223.32 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one is sourced from PubChem (CID 156580782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).