4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide

C22H18N2O4 — CID 109046758

IUPAC4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O4/c25-21(23-13-15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(26)24-18-10-11-19-20(12-18)28-14-27-19/h1-12H,13-14H2,(H,23,25)(H,24,26)
InChIKeyYRZDTGKDSWAFMS-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.60
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide

4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide (PubChem CID 109046758) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
PubChem CID109046758
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
SMILESO=C(NCc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H18N2O4/c25-21(23-13-15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(26)24-18-10-11-19-20(12-18)28-14-27-19/h1-12H,13-14H2,(H,23,25)(H,24,26)
InChIKeyYRZDTGKDSWAFMS-UHFFFAOYSA-N
XLogP3.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
N-[4-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166205185
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7685249
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-2-(hydroxymethyl)benzene-1,4-dicarboxamide
CID 101221566

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide (CID 109046758) is 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide is O=C(NCc1ccccc1)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide?
The InChIKey is YRZDTGKDSWAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-21(23-13-15-4-2-1-3-5-15)16-6-8-17(9-7-16)22(26)24-18-10-11-19-20(12-18)28-14-27-19/h1-12H,13-14H2,(H,23,25)(H,24,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide has a molecular weight of 374.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 109046758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).