3-methylbutyl imidazole-1-carboximidate

C9H15N3O — CID 12031764

IUPAC3-methylbutyl imidazole-1-carboximidate
SMILES[H]/N=C(\OCCC(C)C)n1ccnc1
InChIInChI=1S/C9H15N3O/c1-8(2)3-6-13-9(10)12-5-4-11-7-12/h4-5,7-8,10H,3,6H2,1-2H3/b10-9-
InChIKeyAPPWTSWRJHMYDQ-KTKRTIGZSA-N
MW181.24 g/mol
LogP1.73
Rot. Bonds3

About 3-methylbutyl imidazole-1-carboximidate

3-methylbutyl imidazole-1-carboximidate (PubChem CID 12031764) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-methylbutyl imidazole-1-carboximidate.

Molecular Properties

Compound Name3-methylbutyl imidazole-1-carboximidate
PubChem CID12031764
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name3-methylbutyl imidazole-1-carboximidate
SMILES[H]/N=C(\OCCC(C)C)n1ccnc1
InChIInChI=1S/C9H15N3O/c1-8(2)3-6-13-9(10)12-5-4-11-7-12/h4-5,7-8,10H,3,6H2,1-2H3/b10-9-
InChIKeyAPPWTSWRJHMYDQ-KTKRTIGZSA-N
XLogP1.73
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

imidazole-1-carboximidoyl bromide
CID 89319760
N-ethoxyimidazole-1-carboxamide
CID 71385822
di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate
CID 129285445
1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]imidazole
CID 176721409
3-imidazol-1-ylbutanimidamide
CID 60914699
1-(4-methylpentoxy)imidazole
CID 67927099
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
CID 175422080
1-(1-ethoxyethenyl)imidazole
CID 174806747
butyl imidazole-1-carboxylate
CID 12840941
N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)imidazole-1-carboxamide
CID 81257585
1-imidazol-1-yl-1-propan-2-ylguanidine
CID 154313337

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl imidazole-1-carboximidate?
The IUPAC name of 3-methylbutyl imidazole-1-carboximidate (CID 12031764) is 3-methylbutyl imidazole-1-carboximidate.
What is the SMILES notation for 3-methylbutyl imidazole-1-carboximidate?
The canonical SMILES for 3-methylbutyl imidazole-1-carboximidate is [H]/N=C(\OCCC(C)C)n1ccnc1.
What is the InChIKey of 3-methylbutyl imidazole-1-carboximidate?
The InChIKey is APPWTSWRJHMYDQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H15N3O/c1-8(2)3-6-13-9(10)12-5-4-11-7-12/h4-5,7-8,10H,3,6H2,1-2H3/b10-9-.
What are the key properties of 3-methylbutyl imidazole-1-carboximidate?
3-methylbutyl imidazole-1-carboximidate has a molecular weight of 181.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl imidazole-1-carboximidate is sourced from PubChem (CID 12031764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).