benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate

C20H21N3O3 — CID 107466968

IUPACbenzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate
SMILESCOc1cccc(C#N)c1NC1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H21N3O3/c1-25-18-9-5-8-15(12-21)19(18)22-16-10-17(11-16)23-20(24)26-13-14-6-3-2-4-7-14/h2-9,16-17,22H,10-11,13H2,1H3,(H,23,24)
InChIKeyBXQBVXUVYSLNPN-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.44
Rot. Bonds6

About benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate

benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate (PubChem CID 107466968) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate
PubChem CID107466968
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Namebenzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate
SMILESCOc1cccc(C#N)c1NC1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H21N3O3/c1-25-18-9-5-8-15(12-21)19(18)22-16-10-17(11-16)23-20(24)26-13-14-6-3-2-4-7-14/h2-9,16-17,22H,10-11,13H2,1H3,(H,23,24)
InChIKeyBXQBVXUVYSLNPN-UHFFFAOYSA-N
XLogP3.44
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(2-methoxyanilino)cyclobutyl]carbamate
CID 103392742
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-[3-(5-chloro-2-methoxyanilino)cyclobutyl]carbamate
CID 103392787
benzyl N-[3-(3-bromo-4-methoxyanilino)cyclobutyl]carbamate
CID 103393510
benzyl N-[3-(3-carbamoylanilino)cyclobutyl]carbamate
CID 103392870
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660
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-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
CID 103392875
benzyl N-[3-(2-bromo-4,6-dimethylanilino)cyclobutyl]carbamate
CID 103393636
benzyl N-[3-[(6-methyl-3-pyridinyl)amino]cyclobutyl]carbamate
CID 103393638

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate?
The IUPAC name of benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate (CID 107466968) is benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate is COc1cccc(C#N)c1NC1CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate?
The InChIKey is BXQBVXUVYSLNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-25-18-9-5-8-15(12-21)19(18)22-16-10-17(11-16)23-20(24)26-13-14-6-3-2-4-7-14/h2-9,16-17,22H,10-11,13H2,1H3,(H,23,24).
What are the key properties of benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate?
benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate has a molecular weight of 351.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate is sourced from PubChem (CID 107466968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).