methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate

C15H19N3O2 — CID 79642064

IUPACmethyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2cnc3ccccc32)C1
InChIInChI=1S/C15H19N3O2/c1-20-14(19)15(16)8-4-5-11(9-15)18-10-17-12-6-2-3-7-13(12)18/h2-3,6-7,10-11H,4-5,8-9,16H2,1H3
InChIKeyIPJIFJUOOUFPIS-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.02
Rot. Bonds2

About methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate

methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 79642064) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate
PubChem CID79642064
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(n2cnc3ccccc32)C1
InChIInChI=1S/C15H19N3O2/c1-20-14(19)15(16)8-4-5-11(9-15)18-10-17-12-6-2-3-7-13(12)18/h2-3,6-7,10-11H,4-5,8-9,16H2,1H3
InChIKeyIPJIFJUOOUFPIS-UHFFFAOYSA-N
XLogP2.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-amino-3-(2-methylimidazol-1-yl)cyclohexane-1-carboxylate
CID 79641864
methyl 1-amino-3-(2-thiophen-2-ylimidazol-1-yl)cyclohexane-1-carboxylate
CID 79634272
methyl 1-amino-3-imidazol-1-ylcyclohexane-1-carboxylate
CID 79641731
methyl 1-amino-3-(1,3-dihydroisoindol-2-yl)cyclopentane-1-carboxylate
CID 79651759
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019
1-amino-3-(2-methylbenzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 79641857
3-(benzimidazol-1-yl)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79638590
4-(benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 82513545
6-(benzimidazol-1-yl)-2,2-dimethylcyclohexan-1-amine
CID 79828393
[3-(benzimidazol-1-yl)-1-(propylamino)cyclopentyl]methanol
CID 79647543
4-(benzimidazol-1-yl)piperidine-1-carboxylic acid
CID 22047977

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate (CID 79642064) is methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(n2cnc3ccccc32)C1.
What is the InChIKey of methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is IPJIFJUOOUFPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-20-14(19)15(16)8-4-5-11(9-15)18-10-17-12-6-2-3-7-13(12)18/h2-3,6-7,10-11H,4-5,8-9,16H2,1H3.
What are the key properties of methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate?
methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(benzimidazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79642064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).