4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid

C16H21N3O2 — CID 120509662

IUPAC4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCn1c(CNC2CCC(C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-5,11-12,17H,6-10H2,1H3,(H,20,21)
InChIKeyCBMHUTKOAOZNCQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.31
Rot. Bonds4

About 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509662) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509662
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCn1c(CNC2CCC(C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-5,11-12,17H,6-10H2,1H3,(H,20,21)
InChIKeyCBMHUTKOAOZNCQ-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1-methylbenzimidazol-2-yl)methyl]oxan-4-amine
CID 63001270
N-[(1-methylbenzimidazol-2-yl)methyl]-4-propylcyclohexan-1-amine
CID 60665222
N-[(1-methylbenzimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 154747523
trans-(1R,2R)-2-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 98562090
3-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexan-1-ol
CID 63002126
N-[(1-methylbenzimidazol-2-yl)methyl]-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 119124241
cyclopropyl-[(3S,4S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methylamino]piperidin-1-yl]methanone
CID 96513528
2,2,3,3-tetramethyl-N-[(1-methylbenzimidazol-2-yl)methyl]cyclopropan-1-amine
CID 79351807
N-[(5-bromo-1-methylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 60836537
1-cyclopentyl-2-(1-methylbenzimidazol-2-yl)ethanone
CID 79753927
(1S)-N-[(1-methylbenzimidazol-2-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 95177731
2-[(1-methylbenzimidazol-2-yl)methyl]cyclohexan-1-ol
CID 79750115

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid (CID 120509662) is 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid is Cn1c(CNC2CCC(C(=O)O)CC2)nc2ccccc21.
What is the InChIKey of 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CBMHUTKOAOZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-5,11-12,17H,6-10H2,1H3,(H,20,21).
What are the key properties of 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylbenzimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).