N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide

C24H21ClN2O6 — CID 22360845

IUPACN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H21ClN2O6/c1-30-16-5-8-20(31-2)18(11-16)24(29)27-19-6-4-15(25)10-17(19)23(28)26-12-14-3-7-21-22(9-14)33-13-32-21/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyNSQWABXVELUVGA-UHFFFAOYSA-N
MW468.89 g/mol
LogP4.27
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide (PubChem CID 22360845) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
PubChem CID22360845
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
SMILESCOc1ccc(OC)c(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H21ClN2O6/c1-30-16-5-8-20(31-2)18(11-16)24(29)27-19-6-4-15(25)10-17(19)23(28)26-12-14-3-7-21-22(9-14)33-13-32-21/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyNSQWABXVELUVGA-UHFFFAOYSA-N
XLogP4.27
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
(E)-4-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chloroanilino]-4-oxobut-2-enoic acid
CID 22360863
[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methoxyphenyl] 2-chloroacetate
CID 142875458
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(4-chloro-2-iodophenyl)-2,5-dimethoxybenzamide
CID 103766869
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
(1S,4S)-4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]carbamoyl]cyclohex-2-yne-1-carboxylic acid
CID 142632900
N-(2-amino-4-methoxyphenyl)-5-chloro-2-methoxybenzamide
CID 29274206
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 2671578
N-[(4-hydroxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 115577613
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide (CID 22360845) is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide is COc1ccc(OC)c(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide?
The InChIKey is NSQWABXVELUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-30-16-5-8-20(31-2)18(11-16)24(29)27-19-6-4-15(25)10-17(19)23(28)26-12-14-3-7-21-22(9-14)33-13-32-21/h3-11H,12-13H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide?
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide has a molecular weight of 468.89 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 22360845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).