benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate

C18H19IN2O2 — CID 103392947

IUPACbenzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cccc(I)c2)C1)OCc1ccccc1
InChIInChI=1S/C18H19IN2O2/c19-14-7-4-8-15(9-14)20-16-10-17(11-16)21-18(22)23-12-13-5-2-1-3-6-13/h1-9,16-17,20H,10-12H2,(H,21,22)
InChIKeyBOPBYABISVCWLD-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.16
Rot. Bonds5

About benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate

benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate (PubChem CID 103392947) has the molecular formula C18H19IN2O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
PubChem CID103392947
Molecular FormulaC18H19IN2O2
Molecular Weight422.27 g/mol
Exact Mass422.05
IUPAC Namebenzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
SMILESO=C(NC1CC(Nc2cccc(I)c2)C1)OCc1ccccc1
InChIInChI=1S/C18H19IN2O2/c19-14-7-4-8-15(9-14)20-16-10-17(11-16)21-18(22)23-12-13-5-2-1-3-6-13/h1-9,16-17,20H,10-12H2,(H,21,22)
InChIKeyBOPBYABISVCWLD-UHFFFAOYSA-N
XLogP4.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(quinoxalin-6-ylamino)cyclobutyl]carbamate
CID 103393221
benzyl N-[3-(4-carbamoyl-3-chloroanilino)cyclobutyl]carbamate
CID 103393137
benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
CID 103393510
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-[3-(4-ethoxyanilino)cyclobutyl]carbamate
CID 103392743
benzyl N-[3-(4-methylsulfonylanilino)cyclobutyl]carbamate
CID 103392797
benzyl N-[3-(1H-indazol-5-ylamino)cyclobutyl]carbamate
CID 103393058
benzyl N-[3-[(6-methyl-3-pyridinyl)amino]cyclobutyl]carbamate
CID 103393638
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate (CID 103392947) is benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate is O=C(NC1CC(Nc2cccc(I)c2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate?
The InChIKey is BOPBYABISVCWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O2/c19-14-7-4-8-15(9-14)20-16-10-17(11-16)21-18(22)23-12-13-5-2-1-3-6-13/h1-9,16-17,20H,10-12H2,(H,21,22).
What are the key properties of benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate?
benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate has a molecular weight of 422.27 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate is sourced from PubChem (CID 103392947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).