N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide

C20H20ClNO3 — CID 9168076

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H20ClNO3/c1-22(12-14-3-8-17-18(11-14)25-13-24-17)19(23)20(9-2-10-20)15-4-6-16(21)7-5-15/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyJFFPPKDNXRWWRD-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.15
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide (PubChem CID 9168076) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
PubChem CID9168076
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H20ClNO3/c1-22(12-14-3-8-17-18(11-14)25-13-24-17)19(23)20(9-2-10-20)15-4-6-16(21)7-5-15/h3-8,11H,2,9-10,12-13H2,1H3
InChIKeyJFFPPKDNXRWWRD-UHFFFAOYSA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-ethylcyclobutane-1-carboxamide
CID 55372023
1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 112790191
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichloro-N-methylbenzamide
CID 51190259
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 9110944
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 17412643
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-[3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-oxopropyl]-4-chlorobenzamide
CID 17397418

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide (CID 9168076) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is JFFPPKDNXRWWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-22(12-14-3-8-17-18(11-14)25-13-24-17)19(23)20(9-2-10-20)15-4-6-16(21)7-5-15/h3-8,11H,2,9-10,12-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 357.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 9168076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).