tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate

C21H34N2O2 — CID 113240121

IUPACtert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
SMILESCc1cc(C)c(CNC2CCC(NC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H34N2O2/c1-14-11-16(3)17(12-15(14)2)13-22-18-7-9-19(10-8-18)23-20(24)25-21(4,5)6/h11-12,18-19,22H,7-10,13H2,1-6H3,(H,23,24)
InChIKeyIDPZQEAPQRJMGI-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate (PubChem CID 113240121) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
PubChem CID113240121
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Nametert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
SMILESCc1cc(C)c(CNC2CCC(NC(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H34N2O2/c1-14-11-16(3)17(12-15(14)2)13-22-18-7-9-19(10-8-18)23-20(24)25-21(4,5)6/h11-12,18-19,22H,7-10,13H2,1-6H3,(H,23,24)
InChIKeyIDPZQEAPQRJMGI-UHFFFAOYSA-N
XLogP4.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[4-[(5-methyl-1,3-thiazol-2-yl)methylamino]cyclohexyl]carbamate
CID 103948517
tert-butyl N-[4-[(3-methyl-2-pyridinyl)methylamino]cyclohexyl]carbamate
CID 58997040
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
tert-butyl N-[4-(furan-2-ylmethylamino)cyclohexyl]carbamate
CID 78998933
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[4-(thiadiazol-4-ylmethylamino)cyclohexyl]carbamate
CID 103923191
tert-butyl N-[4-[(2-ethylpyrazol-3-yl)methylamino]cyclohexyl]carbamate
CID 103845092
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate (CID 113240121) is tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate is Cc1cc(C)c(CNC2CCC(NC(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is IDPZQEAPQRJMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-14-11-16(3)17(12-15(14)2)13-22-18-7-9-19(10-8-18)23-20(24)25-21(4,5)6/h11-12,18-19,22H,7-10,13H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 346.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 113240121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).