tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate

C18H27ClN2O2 — CID 103719979

IUPACtert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-12-8-9-15(11-16(12)19)20-13-6-5-7-14(10-13)21-17(22)23-18(2,3)4/h8-9,11,13-14,20H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyRNQNZHMRIPAZCB-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate

tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate (PubChem CID 103719979) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
PubChem CID103719979
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O2/c1-12-8-9-15(11-16(12)19)20-13-6-5-7-14(10-13)21-17(22)23-18(2,3)4/h8-9,11,13-14,20H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyRNQNZHMRIPAZCB-UHFFFAOYSA-N
XLogP4.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(3,4-dichloroanilino)cyclobutyl]carbamate
CID 80559110
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[3-(4-ethylanilino)cyclohexyl]carbamate
CID 103720022
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[(1S,3S)-3-[(4-tert-butylbenzoyl)amino]cyclohexyl]carbamate
CID 124675025
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate (CID 103719979) is tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate is Cc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate?
The InChIKey is RNQNZHMRIPAZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-12-8-9-15(11-16(12)19)20-13-6-5-7-14(10-13)21-17(22)23-18(2,3)4/h8-9,11,13-14,20H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate?
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate has a molecular weight of 338.88 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate is sourced from PubChem (CID 103719979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).