N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride

C21H21ClN4O3 — CID 87384192

IUPACN-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
SMILESCl.Nc1ccccc1NC(=O)c1ccc(CN(C=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H20N4O3.ClH/c22-19-5-1-2-6-20(19)24-21(27)18-9-7-16(8-10-18)13-25(15-26)28-14-17-4-3-11-23-12-17;/h1-12,15H,13-14,22H2,(H,24,27);1H
InChIKeyFHNYUNGHGDQEKQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.43
Rot. Bonds8

About N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride

N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride (PubChem CID 87384192) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
PubChem CID87384192
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
SMILESCl.Nc1ccccc1NC(=O)c1ccc(CN(C=O)OCc2cccnc2)cc1
InChIInChI=1S/C21H20N4O3.ClH/c22-19-5-1-2-6-20(19)24-21(27)18-9-7-16(8-10-18)13-25(15-26)28-14-17-4-3-11-23-12-17;/h1-12,15H,13-14,22H2,(H,24,27);1H
InChIKeyFHNYUNGHGDQEKQ-UHFFFAOYSA-N
XLogP3.43
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride?
The IUPAC name of N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride (CID 87384192) is N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride is Cl.Nc1ccccc1NC(=O)c1ccc(CN(C=O)OCc2cccnc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride?
The InChIKey is FHNYUNGHGDQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.ClH/c22-19-5-1-2-6-20(19)24-21(27)18-9-7-16(8-10-18)13-25(15-26)28-14-17-4-3-11-23-12-17;/h1-12,15H,13-14,22H2,(H,24,27);1H.
What are the key properties of N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride?
N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride has a molecular weight of 412.88 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride is sourced from PubChem (CID 87384192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).