N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide

C18H18ClNO3 — CID 26198598

IUPACN-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-3-11-5-7-14(19)13(4-2)17(11)20-18(21)12-6-8-15-16(9-12)23-10-22-15/h5-9H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyYYFNOGGPFSUZPX-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.45
Rot. Bonds4

About N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide

N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 26198598) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID26198598
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC NameN-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO3/c1-3-11-5-7-14(19)13(4-2)17(11)20-18(21)12-6-8-15-16(9-12)23-10-22-15/h5-9H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyYYFNOGGPFSUZPX-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2,6-diethylphenyl)-3,4,5-trimethoxybenzamide
CID 26198599
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16775406
N-(3-chloro-2,6-diethylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26198586
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 28670975
N-(4-amino-2,6-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 50880688
2-bromo-N-(3-chloro-2,6-diethylphenyl)furan-3-carboxamide
CID 106852902
N-(3-chloro-2,6-diethylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26198625
N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
CID 49014753
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
N-(2-amino-6-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43330066
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-(6-amino-2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43548108

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide (CID 26198598) is N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide is CCc1ccc(Cl)c(CC)c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YYFNOGGPFSUZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-11-5-7-14(19)13(4-2)17(11)20-18(21)12-6-8-15-16(9-12)23-10-22-15/h5-9H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide?
N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26198598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).