methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate

C13H21N3O2 — CID 112753627

IUPACmethyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(C)c2ncc[nH]2)C1
InChIInChI=1S/C13H21N3O2/c1-9(12-14-6-7-15-12)16-11-5-3-4-10(8-11)13(17)18-2/h6-7,9-11,16H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyCSBVKFCOJLRNNE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate

methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate (PubChem CID 112753627) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate
PubChem CID112753627
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(C)c2ncc[nH]2)C1
InChIInChI=1S/C13H21N3O2/c1-9(12-14-6-7-15-12)16-11-5-3-4-10(8-11)13(17)18-2/h6-7,9-11,16H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyCSBVKFCOJLRNNE-UHFFFAOYSA-N
XLogP1.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate (CID 112753627) is methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NC(C)c2ncc[nH]2)C1.
What is the InChIKey of methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate?
The InChIKey is CSBVKFCOJLRNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(12-14-6-7-15-12)16-11-5-3-4-10(8-11)13(17)18-2/h6-7,9-11,16H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate?
methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1H-imidazol-2-yl)ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 112753627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).