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

C19H21BrN2O3 — CID 103393510

IUPACbenzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
SMILESCOc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-24-18-8-7-14(11-17(18)20)21-15-9-16(10-15)22-19(23)25-12-13-5-3-2-4-6-13/h2-8,11,15-16,21H,9-10,12H2,1H3,(H,22,23)
InChIKeyCVTQCZHUOTXFCV-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.33
Rot. Bonds6

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

benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate (PubChem CID 103393510) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
PubChem CID103393510
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namebenzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
SMILESCOc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1Br
InChIInChI=1S/C19H21BrN2O3/c1-24-18-8-7-14(11-17(18)20)21-15-9-16(10-15)22-19(23)25-12-13-5-3-2-4-6-13/h2-8,11,15-16,21H,9-10,12H2,1H3,(H,22,23)
InChIKeyCVTQCZHUOTXFCV-UHFFFAOYSA-N
XLogP4.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
CID 103392947
benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(quinoxalin-6-ylamino)cyclobutyl]carbamate
CID 103393221
benzyl N-[3-(4-methylsulfonylanilino)cyclobutyl]carbamate
CID 103392797
benzyl N-[3-(4-ethoxyanilino)cyclobutyl]carbamate
CID 103392743
benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
CID 103393636
benzyl N-[3-(4-carbamoyl-3-chloroanilino)cyclobutyl]carbamate
CID 103393137

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate (CID 103393510) is benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate is COc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1Br.
What is the InChIKey of benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate?
The InChIKey is CVTQCZHUOTXFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-24-18-8-7-14(11-17(18)20)21-15-9-16(10-15)22-19(23)25-12-13-5-3-2-4-6-13/h2-8,11,15-16,21H,9-10,12H2,1H3,(H,22,23).
What are the key properties of benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate?
benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate has a molecular weight of 405.29 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).