1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide

C21H22N2O6 — CID 70012247

IUPAC1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)N(CCOc2ccccc2)CC2=COCO2)cc1C(N)=O
InChIInChI=1S/C21H22N2O6/c1-26-19-8-7-15(11-18(19)20(22)24)21(25)23(12-17-13-27-14-29-17)9-10-28-16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,24)
InChIKeyBNTUEKWUBAQYNE-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.16
Rot. Bonds9

About 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide

1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 70012247) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide
PubChem CID70012247
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide
SMILESCOc1ccc(C(=O)N(CCOc2ccccc2)CC2=COCO2)cc1C(N)=O
InChIInChI=1S/C21H22N2O6/c1-26-19-8-7-15(11-18(19)20(22)24)21(25)23(12-17-13-27-14-29-17)9-10-28-16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,24)
InChIKeyBNTUEKWUBAQYNE-UHFFFAOYSA-N
XLogP2.16
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-amino-2-oxoethoxy)-3-methoxy-N-methyl-N-(2-phenoxyethyl)benzamide
CID 17431378
N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23799866
N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
CID 143404845
2-methoxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)benzamide
CID 131916616
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
1-(2-methoxyethyl)-1-(2-phenoxyethyl)urea
CID 173040032
3-bromo-4-methoxy-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 24517248
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
5-chloro-4-iodo-2-methoxy-N-methyl-N-(2-phenoxyethyl)benzamide
CID 55605627
3-(cyclopentylsulfamoyl)-4-methoxy-N-methyl-N-(2-phenoxyethyl)benzamide
CID 27822020
N-[[3-(4-methylphenoxy)phenyl]methyl]-N-(2-phenoxyethyl)benzamide
CID 54481452

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide (CID 70012247) is 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide is COc1ccc(C(=O)N(CCOc2ccccc2)CC2=COCO2)cc1C(N)=O.
What is the InChIKey of 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide?
The InChIKey is BNTUEKWUBAQYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-19-8-7-15(11-18(19)20(22)24)21(25)23(12-17-13-27-14-29-17)9-10-28-16-5-3-2-4-6-16/h2-8,11,13H,9-10,12,14H2,1H3,(H2,22,24).
What are the key properties of 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide?
1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-dioxol-4-ylmethyl)-4-methoxy-1-N-(2-phenoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 70012247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).