3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid

C12H18ClN3O2 — CID 55148655

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCn1c(Cl)cnc1CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18ClN3O2/c1-16-10(13)6-15-11(16)7-14-9-4-2-3-8(5-9)12(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyGJJBPMLSDJUUQQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.81
Rot. Bonds4

About 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid

3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 55148655) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID55148655
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCn1c(Cl)cnc1CNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18ClN3O2/c1-16-10(13)6-15-11(16)7-14-9-4-2-3-8(5-9)12(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18)
InChIKeyGJJBPMLSDJUUQQ-UHFFFAOYSA-N
XLogP1.81
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-methylcyclopentan-1-amine
CID 115653164
3-[(3-methyl-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 114699082
[2-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexyl]methanol
CID 113442476
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-propylpiperidin-4-amine
CID 60695637
(2S,3aR,7aR)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833483
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426766
3-[(3-methyl-2-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 112650858
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066829
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 63042984
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid (CID 55148655) is 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid is Cn1c(Cl)cnc1CNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is GJJBPMLSDJUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-16-10(13)6-15-11(16)7-14-9-4-2-3-8(5-9)12(17)18/h6,8-9,14H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid?
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 271.75 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55148655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).