tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate

C17H24BrClN2O2 — CID 103720210

IUPACtert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-13-6-4-5-12(10-13)20-15-9-11(18)7-8-14(15)19/h7-9,12-13,20H,4-6,10H2,1-3H3,(H,21,22)
InChIKeyHYRPWJDGZFINQQ-UHFFFAOYSA-N
MW403.75 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate

tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate (PubChem CID 103720210) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
PubChem CID103720210
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Nametert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2cc(Br)ccc2Cl)C1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-13-6-4-5-12(10-13)20-15-9-11(18)7-8-14(15)19/h7-9,12-13,20H,4-6,10H2,1-3H3,(H,21,22)
InChIKeyHYRPWJDGZFINQQ-UHFFFAOYSA-N
XLogP5.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.75
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
CID 113247793
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979
tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate (CID 103720210) is tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(Nc2cc(Br)ccc2Cl)C1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate?
The InChIKey is HYRPWJDGZFINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-13-6-4-5-12(10-13)20-15-9-11(18)7-8-14(15)19/h7-9,12-13,20H,4-6,10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate?
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate has a molecular weight of 403.75 g/mol, XLogP of 5.35, 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-(5-bromo-2-chloroanilino)cyclohexyl]carbamate is sourced from PubChem (CID 103720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).