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

C22H19N5O4 — CID 67078369

IUPACN-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
SMILESNc1ncccc1NC(=O)c1ccc(CNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19N5O4/c23-21-19(2-1-13-24-21)26-22(29)17-8-3-16(4-9-17)14-25-20(28)12-7-15-5-10-18(11-6-15)27(30)31/h1-13H,14H2,(H2,23,24)(H,25,28)(H,26,29)
InChIKeyJMXOBZCOGYBFFV-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.15
Rot. Bonds7

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

N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide (PubChem CID 67078369) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
PubChem CID67078369
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
SMILESNc1ncccc1NC(=O)c1ccc(CNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19N5O4/c23-21-19(2-1-13-24-21)26-22(29)17-8-3-16(4-9-17)14-25-20(28)12-7-15-5-10-18(11-6-15)27(30)31/h1-13H,14H2,(H2,23,24)(H,25,28)(H,26,29)
InChIKeyJMXOBZCOGYBFFV-UHFFFAOYSA-N
XLogP3.15
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594967
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
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
(E)-3-(4-aminophenyl)-N-[[4-[2-(2-amino-3-pyridinyl)acetyl]phenyl]methyl]prop-2-enamide
CID 58319426
N-(2-amino-3-pyridinyl)-4-[[(4-phenylphenyl)methylcarbamoylamino]methyl]benzamide
CID 44595113
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44594108
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
N-methyl-4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 134007409
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594969
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide?
The IUPAC name of N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide (CID 67078369) is N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide?
The canonical SMILES for N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide is Nc1ncccc1NC(=O)c1ccc(CNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide?
The InChIKey is JMXOBZCOGYBFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c23-21-19(2-1-13-24-21)26-22(29)17-8-3-16(4-9-17)14-25-20(28)12-7-15-5-10-18(11-6-15)27(30)31/h1-13H,14H2,(H2,23,24)(H,25,28)(H,26,29).
What are the key properties of N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide?
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide is sourced from PubChem (CID 67078369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).