benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate

C20H27N3O2 — CID 178159822

IUPACbenzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
SMILESCc1ncc(C(NC(=O)OCc2ccccc2)[C@H]2CCCC(C)C2)[nH]1
InChIInChI=1S/C20H27N3O2/c1-14-7-6-10-17(11-14)19(18-12-21-15(2)22-18)23-20(24)25-13-16-8-4-3-5-9-16/h3-5,8-9,12,14,17,19H,6-7,10-11,13H2,1-2H3,(H,21,22)(H,23,24)/t14?,17-,19?/m0/s1
InChIKeyLAJXJVSTVOHMIK-KGYZHSKHSA-N
MW341.46 g/mol
LogP4.51
Rot. Bonds5

About benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate

benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate (PubChem CID 178159822) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
PubChem CID178159822
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Namebenzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
SMILESCc1ncc(C(NC(=O)OCc2ccccc2)[C@H]2CCCC(C)C2)[nH]1
InChIInChI=1S/C20H27N3O2/c1-14-7-6-10-17(11-14)19(18-12-21-15(2)22-18)23-20(24)25-13-16-8-4-3-5-9-16/h3-5,8-9,12,14,17,19H,6-7,10-11,13H2,1-2H3,(H,21,22)(H,23,24)/t14?,17-,19?/m0/s1
InChIKeyLAJXJVSTVOHMIK-KGYZHSKHSA-N
XLogP4.51
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate?
The IUPAC name of benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate (CID 178159822) is benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate is Cc1ncc(C(NC(=O)OCc2ccccc2)[C@H]2CCCC(C)C2)[nH]1.
What is the InChIKey of benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate?
The InChIKey is LAJXJVSTVOHMIK-KGYZHSKHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-7-6-10-17(11-14)19(18-12-21-15(2)22-18)23-20(24)25-13-16-8-4-3-5-9-16/h3-5,8-9,12,14,17,19H,6-7,10-11,13H2,1-2H3,(H,21,22)(H,23,24)/t14?,17-,19?/m0/s1.
What are the key properties of benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate?
benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate has a molecular weight of 341.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate is sourced from PubChem (CID 178159822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).