3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

C20H23N3O4 — CID 109053473

IUPAC3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H23N3O4/c1-23(2)10-4-9-21-19(24)14-5-3-6-15(11-14)20(25)22-16-7-8-17-18(12-16)27-13-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOIIFNBOTPBYRCW-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.35
Rot. Bonds7

About 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (PubChem CID 109053473) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
PubChem CID109053473
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H23N3O4/c1-23(2)10-4-9-21-19(24)14-5-3-6-15(11-14)20(25)22-16-7-8-17-18(12-16)27-13-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOIIFNBOTPBYRCW-UHFFFAOYSA-N
XLogP2.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(dimethylamino)ethyl]pyridine-3,5-dicarboxamide
CID 109104153
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052638
N-(1,3-benzodioxol-5-yl)-3-[3-(dimethylamino)propylamino]propanamide
CID 109017161
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109053455
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (CID 109053473) is 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is CN(C)CCCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The InChIKey is OIIFNBOTPBYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-23(2)10-4-9-21-19(24)14-5-3-6-15(11-14)20(25)22-16-7-8-17-18(12-16)27-13-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109053473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).