1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide

C24H22N2O5 — CID 101221566

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(CO)c1
InChIInChI=1S/C24H22N2O5/c27-14-19-11-18(23(28)25-12-16-4-2-1-3-5-16)7-8-20(19)24(29)26-13-17-6-9-21-22(10-17)31-15-30-21/h1-11,27H,12-15H2,(H,25,28)(H,26,29)
InChIKeyFOKSSZFTCVYCKN-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.77
Rot. Bonds7

About 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide (PubChem CID 101221566) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
PubChem CID101221566
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(CO)c1
InChIInChI=1S/C24H22N2O5/c27-14-19-11-18(23(28)25-12-16-4-2-1-3-5-16)7-8-20(19)24(29)26-13-17-6-9-21-22(10-17)31-15-30-21/h1-11,27H,12-15H2,(H,25,28)(H,26,29)
InChIKeyFOKSSZFTCVYCKN-UHFFFAOYSA-N
XLogP2.77
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide (CID 101221566) is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide is O=C(NCc1ccccc1)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(CO)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide?
The InChIKey is FOKSSZFTCVYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-14-19-11-18(23(28)25-12-16-4-2-1-3-5-16)7-8-20(19)24(29)26-13-17-6-9-21-22(10-17)31-15-30-21/h1-11,27H,12-15H2,(H,25,28)(H,26,29).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 101221566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).