N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide

C24H25N3O4 — CID 11690271

IUPACN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H25N3O4/c25-20-3-1-2-4-21(20)26-24(29)19-8-5-17(6-9-19)14-27(11-12-28)15-18-7-10-22-23(13-18)31-16-30-22/h1-10,13,28H,11-12,14-16,25H2,(H,26,29)
InChIKeyYFXSOCIVBSOYHR-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.24
Rot. Bonds8

About N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide (PubChem CID 11690271) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
PubChem CID11690271
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H25N3O4/c25-20-3-1-2-4-21(20)26-24(29)19-8-5-17(6-9-19)14-27(11-12-28)15-18-7-10-22-23(13-18)31-16-30-22/h1-10,13,28H,11-12,14-16,25H2,(H,26,29)
InChIKeyYFXSOCIVBSOYHR-UHFFFAOYSA-N
XLogP3.24
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide (CID 11690271) is N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide?
The InChIKey is YFXSOCIVBSOYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c25-20-3-1-2-4-21(20)26-24(29)19-8-5-17(6-9-19)14-27(11-12-28)15-18-7-10-22-23(13-18)31-16-30-22/h1-10,13,28H,11-12,14-16,25H2,(H,26,29).
What are the key properties of N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide has a molecular weight of 419.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide is sourced from PubChem (CID 11690271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).