1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide

C21H21Cl3N2O2 — CID 55539017

IUPAC1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C21H21Cl3N2O2/c1-2-26(13-18(27)25-19-16(23)8-4-9-17(19)24)20(28)21(10-5-11-21)14-6-3-7-15(22)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,27)
InChIKeyIQGPKFGVDOJBTE-UHFFFAOYSA-N
MW439.77 g/mol
LogP5.56
Rot. Bonds6

About 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide

1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide (PubChem CID 55539017) has the molecular formula C21H21Cl3N2O2 and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide
PubChem CID55539017
Molecular FormulaC21H21Cl3N2O2
Molecular Weight439.77 g/mol
Exact Mass438.07
IUPAC Name1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1(c2cccc(Cl)c2)CCC1
InChIInChI=1S/C21H21Cl3N2O2/c1-2-26(13-18(27)25-19-16(23)8-4-9-17(19)24)20(28)21(10-5-11-21)14-6-3-7-15(22)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,27)
InChIKeyIQGPKFGVDOJBTE-UHFFFAOYSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 55453994
2-cyclopentyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51269887
1-(3-chlorophenyl)-N-(2,2-difluoroethyl)-N-propylcyclobutane-1-carboxamide
CID 86874276
1-(3-bromophenyl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 78847234
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-1-phenylcyclopentane-1-carboxamide
CID 112768106
2-(4-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 25314063
N-(2,6-dichlorophenyl)-2-(dimethylamino)acetamide
CID 9255062
1-(3-chlorophenyl)-N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]cyclohexane-1-carboxamide
CID 56523181
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24553211
1-[1-(3-chlorophenyl)cyclobutyl]propane-1,2-dione
CID 122222520
2-chloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 34169732
1-(3-chlorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclobutane-1-carboxamide
CID 36545531

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide (CID 55539017) is 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1(c2cccc(Cl)c2)CCC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide?
The InChIKey is IQGPKFGVDOJBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O2/c1-2-26(13-18(27)25-19-16(23)8-4-9-17(19)24)20(28)21(10-5-11-21)14-6-3-7-15(22)12-14/h3-4,6-9,12H,2,5,10-11,13H2,1H3,(H,25,27).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide?
1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide has a molecular weight of 439.77 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylcyclobutane-1-carboxamide is sourced from PubChem (CID 55539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).