tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate

C20H35N3O2 — CID 112754109

IUPACtert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate
SMILESCC1CCCC(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H35N3O2/c1-15-8-7-9-16(10-15)13-23-14-21-12-17(23)11-20(5,6)22-18(24)25-19(2,3)4/h12,14-16H,7-11,13H2,1-6H3,(H,22,24)
InChIKeyMYAWKJQKHQMOML-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate (PubChem CID 112754109) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate
PubChem CID112754109
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Nametert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate
SMILESCC1CCCC(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H35N3O2/c1-15-8-7-9-16(10-15)13-23-14-21-12-17(23)11-20(5,6)22-18(24)25-19(2,3)4/h12,14-16H,7-11,13H2,1-6H3,(H,22,24)
InChIKeyMYAWKJQKHQMOML-UHFFFAOYSA-N
XLogP4.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate (CID 112754109) is tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate is CC1CCCC(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The InChIKey is MYAWKJQKHQMOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-15-8-7-9-16(10-15)13-23-14-21-12-17(23)11-20(5,6)22-18(24)25-19(2,3)4/h12,14-16H,7-11,13H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate has a molecular weight of 349.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 112754109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).