tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate

C22H32ClN5O2 — CID 99791802

IUPACtert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@H]1NCc1nncn1C
InChIInChI=1S/C22H32ClN5O2/c1-21(2,3)30-20(29)28(5)22(16-10-6-7-11-17(16)23)13-9-8-12-18(22)24-14-19-26-25-15-27(19)4/h6-7,10-11,15,18,24H,8-9,12-14H2,1-5H3/t18-,22-/m1/s1
InChIKeyCBIBEWORTBLNID-XMSQKQJNSA-N
MW433.98 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate (PubChem CID 99791802) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate
PubChem CID99791802
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Nametert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@H]1NCc1nncn1C
InChIInChI=1S/C22H32ClN5O2/c1-21(2,3)30-20(29)28(5)22(16-10-6-7-11-17(16)23)13-9-8-12-18(22)24-14-19-26-25-15-27(19)4/h6-7,10-11,15,18,24H,8-9,12-14H2,1-5H3/t18-,22-/m1/s1
InChIKeyCBIBEWORTBLNID-XMSQKQJNSA-N
XLogP4.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate (CID 99791802) is tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@]1(c2ccccc2Cl)CCCC[C@H]1NCc1nncn1C.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate?
The InChIKey is CBIBEWORTBLNID-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H32ClN5O2/c1-21(2,3)30-20(29)28(5)22(16-10-6-7-11-17(16)23)13-9-8-12-18(22)24-14-19-26-25-15-27(19)4/h6-7,10-11,15,18,24H,8-9,12-14H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate has a molecular weight of 433.98 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-(2-chlorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 99791802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).