tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate

C18H27ClN2O4 — CID 113247793

IUPACtert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
SMILESCOc1cc(NC2CCC(NC(=O)OC(C)(C)C)C2)c(OC)cc1Cl
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(22)21-12-7-6-11(8-12)20-14-10-15(23-4)13(19)9-16(14)24-5/h9-12,20H,6-8H2,1-5H3,(H,21,22)
InChIKeyXJNJLJGDUPGVRY-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate

tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate (PubChem CID 113247793) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
PubChem CID113247793
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Nametert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate
SMILESCOc1cc(NC2CCC(NC(=O)OC(C)(C)C)C2)c(OC)cc1Cl
InChIInChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(22)21-12-7-6-11(8-12)20-14-10-15(23-4)13(19)9-16(14)24-5/h9-12,20H,6-8H2,1-5H3,(H,21,22)
InChIKeyXJNJLJGDUPGVRY-UHFFFAOYSA-N
XLogP4.21
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(5-chloro-2-methoxyanilino)cyclopentyl]carbamate
CID 103719625
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[3-(2-chloro-5-cyanoanilino)cyclobutyl]carbamate
CID 103759680
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate (CID 113247793) is tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate is COc1cc(NC2CCC(NC(=O)OC(C)(C)C)C2)c(OC)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate?
The InChIKey is XJNJLJGDUPGVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-18(2,3)25-17(22)21-12-7-6-11(8-12)20-14-10-15(23-4)13(19)9-16(14)24-5/h9-12,20H,6-8H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate?
tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate has a molecular weight of 370.88 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chloro-2,5-dimethoxyanilino)cyclopentyl]carbamate is sourced from PubChem (CID 113247793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).