benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate

C19H18BrN3O2 — CID 103393107

IUPACbenzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
SMILESN#Cc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C19H18BrN3O2/c20-17-8-14(11-21)6-7-18(17)22-15-9-16(10-15)23-19(24)25-12-13-4-2-1-3-5-13/h1-8,15-16,22H,9-10,12H2,(H,23,24)
InChIKeyUIQRDFWYLFGUAK-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.19
Rot. Bonds5

About benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate

benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate (PubChem CID 103393107) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
PubChem CID103393107
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Namebenzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
SMILESN#Cc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C19H18BrN3O2/c20-17-8-14(11-21)6-7-18(17)22-15-9-16(10-15)23-19(24)25-12-13-4-2-1-3-5-13/h1-8,15-16,22H,9-10,12H2,(H,23,24)
InChIKeyUIQRDFWYLFGUAK-UHFFFAOYSA-N
XLogP4.19
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
CID 103392875
benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
CID 103393636
benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3-(2,3,5-trifluoroanilino)cyclobutyl]carbamate
CID 103393393
benzyl N-[3-(3-hydroxy-2,4-dimethylanilino)cyclobutyl]carbamate
CID 103393149
4-fluoro-3-[[3-(phenylmethoxycarbonylamino)cyclobutyl]amino]benzoic acid
CID 103393121
benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
CID 103393510
benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate
CID 107466968
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate (CID 103393107) is benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate is N#Cc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)c(Br)c1.
What is the InChIKey of benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate?
The InChIKey is UIQRDFWYLFGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c20-17-8-14(11-21)6-7-18(17)22-15-9-16(10-15)23-19(24)25-12-13-4-2-1-3-5-13/h1-8,15-16,22H,9-10,12H2,(H,23,24).
What are the key properties of benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate?
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate has a molecular weight of 400.28 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103393107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).