N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide

C23H23F2N3O2 — CID 11632945

IUPACN-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H23F2N3O2/c24-19-10-7-17(13-20(19)25)15-28(11-12-29)14-16-5-8-18(9-6-16)23(30)27-22-4-2-1-3-21(22)26/h1-10,13,29H,11-12,14-15,26H2,(H,27,30)
InChIKeyNMCQDSHXJSOGAW-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.79
Rot. Bonds8

About N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide (PubChem CID 11632945) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide
PubChem CID11632945
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC NameN-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H23F2N3O2/c24-19-10-7-17(13-20(19)25)15-28(11-12-29)14-16-5-8-18(9-6-16)23(30)27-22-4-2-1-3-21(22)26/h1-10,13,29H,11-12,14-15,26H2,(H,27,30)
InChIKeyNMCQDSHXJSOGAW-UHFFFAOYSA-N
XLogP3.79
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide (CID 11632945) is N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide?
The InChIKey is NMCQDSHXJSOGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c24-19-10-7-17(13-20(19)25)15-28(11-12-29)14-16-5-8-18(9-6-16)23(30)27-22-4-2-1-3-21(22)26/h1-10,13,29H,11-12,14-15,26H2,(H,27,30).
What are the key properties of N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide has a molecular weight of 411.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(3,4-difluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]benzamide is sourced from PubChem (CID 11632945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).