benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate

C20H23BrN2O2 — CID 103393636

IUPACbenzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
SMILESCc1cc(C)c(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13-8-14(2)19(18(21)9-13)22-16-10-17(11-16)23-20(24)25-12-15-6-4-3-5-7-15/h3-9,16-17,22H,10-12H2,1-2H3,(H,23,24)
InChIKeyYRZKRMYORAGAJL-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.94
Rot. Bonds5

About benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate

benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate (PubChem CID 103393636) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
PubChem CID103393636
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Namebenzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
SMILESCc1cc(C)c(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13-8-14(2)19(18(21)9-13)22-16-10-17(11-16)23-20(24)25-12-15-6-4-3-5-7-15/h3-9,16-17,22H,10-12H2,1-2H3,(H,23,24)
InChIKeyYRZKRMYORAGAJL-UHFFFAOYSA-N
XLogP4.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
CID 103393510
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl N-[3-(3-hydroxy-2,4-dimethylanilino)cyclobutyl]carbamate
CID 103393149
benzyl N-[3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]cyclobutyl]carbamate
CID 103393240
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
CID 103393107
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3-[(6-methyl-3-pyridinyl)amino]cyclobutyl]carbamate
CID 103393638
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
CID 103392947

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate (CID 103393636) is benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate is Cc1cc(C)c(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1.
What is the InChIKey of benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate?
The InChIKey is YRZKRMYORAGAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-13-8-14(2)19(18(21)9-13)22-16-10-17(11-16)23-20(24)25-12-15-6-4-3-5-7-15/h3-9,16-17,22H,10-12H2,1-2H3,(H,23,24).
What are the key properties of benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate?
benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate has a molecular weight of 403.32 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103393636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).