N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide

C25H26N2O4 — CID 164625209

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O4/c1-17-21(20-9-10-23-24(15-20)31-14-13-30-23)3-2-4-22(17)27-25(29)19-7-5-18(6-8-19)16-26-11-12-28/h2-10,15,26,28H,11-14,16H2,1H3,(H,27,29)
InChIKeyVEHCMQHRDQYNNY-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.77
Rot. Bonds7

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide (PubChem CID 164625209) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide
PubChem CID164625209
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H26N2O4/c1-17-21(20-9-10-23-24(15-20)31-14-13-30-23)3-2-4-22(17)27-25(29)19-7-5-18(6-8-19)16-26-11-12-28/h2-10,15,26,28H,11-14,16H2,1H3,(H,27,29)
InChIKeyVEHCMQHRDQYNNY-UHFFFAOYSA-N
XLogP3.77
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide 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-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide (CID 164625209) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide is Cc1c(NC(=O)c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide?
The InChIKey is VEHCMQHRDQYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-17-21(20-9-10-23-24(15-20)31-14-13-30-23)3-2-4-22(17)27-25(29)19-7-5-18(6-8-19)16-26-11-12-28/h2-10,15,26,28H,11-14,16H2,1H3,(H,27,29).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide has a molecular weight of 418.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-[(2-hydroxyethylamino)methyl]benzamide is sourced from PubChem (CID 164625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).