benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate

C20H21N3O3 — CID 103392875

IUPACbenzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
SMILESN#CCOc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21N3O3/c21-10-11-25-19-8-6-16(7-9-19)22-17-12-18(13-17)23-20(24)26-14-15-4-2-1-3-5-15/h1-9,17-18,22H,11-14H2,(H,23,24)
InChIKeyBYAUUTUEFPQLBK-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.46
Rot. Bonds7

About benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate

benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate (PubChem CID 103392875) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
PubChem CID103392875
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
SMILESN#CCOc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21N3O3/c21-10-11-25-19-8-6-16(7-9-19)22-17-12-18(13-17)23-20(24)26-14-15-4-2-1-3-5-15/h1-9,17-18,22H,11-14H2,(H,23,24)
InChIKeyBYAUUTUEFPQLBK-UHFFFAOYSA-N
XLogP3.46
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(4-ethoxyanilino)cyclobutyl]carbamate
CID 103392743
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(4-methylsulfonylanilino)cyclobutyl]carbamate
CID 103392797
2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile
CID 43632217
benzyl N-[3-[(6-methyl-3-pyridinyl)amino]cyclobutyl]carbamate
CID 103393638
benzyl N-[3-(quinoxalin-6-ylamino)cyclobutyl]carbamate
CID 103393221
benzyl N-[3-(3,5-dichloroanilino)cyclobutyl]carbamate
CID 103392779
benzyl N-[3-(1H-indazol-5-ylamino)cyclobutyl]carbamate
CID 103393058
benzyl N-[3-[(6-ethoxy-3-pyridinyl)amino]cyclobutyl]carbamate
CID 103393572
benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870
benzyl N-[3-(3-iodoanilino)cyclobutyl]carbamate
CID 103392947
benzyl N-[3-(2-bromo-4-cyanoanilino)cyclobutyl]carbamate
CID 103393107

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate (CID 103392875) is benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate is N#CCOc1ccc(NC2CC(NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate?
The InChIKey is BYAUUTUEFPQLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-10-11-25-19-8-6-16(7-9-19)22-17-12-18(13-17)23-20(24)26-14-15-4-2-1-3-5-15/h1-9,17-18,22H,11-14H2,(H,23,24).
What are the key properties of benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate?
benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate is sourced from PubChem (CID 103392875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).