N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide

C21H20N6O4 — CID 44594967

IUPACN-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
SMILESNc1ncccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O4/c22-19-18(2-1-11-23-19)26-20(28)16-7-3-14(4-8-16)12-24-21(29)25-13-15-5-9-17(10-6-15)27(30)31/h1-11H,12-13H2,(H2,22,23)(H,26,28)(H2,24,25,29)
InChIKeyFOUODFFMRVBWAC-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.82
Rot. Bonds7

About N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide

N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide (PubChem CID 44594967) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
PubChem CID44594967
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
SMILESNc1ncccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O4/c22-19-18(2-1-11-23-19)26-20(28)16-7-3-14(4-8-16)12-24-21(29)25-13-15-5-9-17(10-6-15)27(30)31/h1-11H,12-13H2,(H2,22,23)(H,26,28)(H2,24,25,29)
InChIKeyFOUODFFMRVBWAC-UHFFFAOYSA-N
XLogP2.82
TPSA152.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
N-(2-amino-3-pyridinyl)-4-[[(4-phenylphenyl)methylcarbamoylamino]methyl]benzamide
CID 44595113
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594969
N-(2-amino-3-pyridinyl)-4-[[3-(4-methylphenyl)propanoylamino]methyl]benzamide
CID 44594255
N-(2-amino-3-pyridinyl)-4-[[3-(3-phenylphenyl)propanoylamino]methyl]benzamide
CID 67078760
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-nitrobenzamide
CID 15895800
2-fluoro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 107358761
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44593974
N-(2-amino-3-pyridinyl)-4-[[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]methyl]benzamide
CID 67078706
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The IUPAC name of N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide (CID 44594967) is N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The canonical SMILES for N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide is Nc1ncccc1NC(=O)c1ccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
The InChIKey is FOUODFFMRVBWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c22-19-18(2-1-11-23-19)26-20(28)16-7-3-14(4-8-16)12-24-21(29)25-13-15-5-9-17(10-6-15)27(30)31/h1-11H,12-13H2,(H2,22,23)(H,26,28)(H2,24,25,29).
What are the key properties of N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide?
N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide has a molecular weight of 420.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 44594967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).