N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide

C29H32N2O6 — CID 3534551

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1O
InChIInChI=1S/C29H32N2O6/c1-3-35-16-6-15-30-28(33)27(22-12-9-20(2)10-13-22)31(29(34)23-7-4-5-8-24(23)32)18-21-11-14-25-26(17-21)37-19-36-25/h4-5,7-14,17,27,32H,3,6,15-16,18-19H2,1-2H3,(H,30,33)
InChIKeyDUGBBHZNMDHGNL-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.36
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide (PubChem CID 3534551) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide
PubChem CID3534551
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide
SMILESCCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1O
InChIInChI=1S/C29H32N2O6/c1-3-35-16-6-15-30-28(33)27(22-12-9-20(2)10-13-22)31(29(34)23-7-4-5-8-24(23)32)18-21-11-14-25-26(17-21)37-19-36-25/h4-5,7-14,17,27,32H,3,6,15-16,18-19H2,1-2H3,(H,30,33)
InChIKeyDUGBBHZNMDHGNL-UHFFFAOYSA-N
XLogP4.36
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide (CID 3534551) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide is CCOCCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide?
The InChIKey is DUGBBHZNMDHGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-3-35-16-6-15-30-28(33)27(22-12-9-20(2)10-13-22)31(29(34)23-7-4-5-8-24(23)32)18-21-11-14-25-26(17-21)37-19-36-25/h4-5,7-14,17,27,32H,3,6,15-16,18-19H2,1-2H3,(H,30,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide has a molecular weight of 504.58 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxybenzamide is sourced from PubChem (CID 3534551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).