2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide

C22H22N4O4 — CID 10024296

IUPAC2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccnc2NCc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O4/c1-14(2)16-6-8-17(9-7-16)25-22(28)18-4-3-11-23-21(18)24-13-15-5-10-20(27)19(12-15)26(29)30/h3-12,14,27H,13H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyJKFSPWXNSCCVQJ-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.68
Rot. Bonds7

About 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide

2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide (PubChem CID 10024296) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
PubChem CID10024296
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2cccnc2NCc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O4/c1-14(2)16-6-8-17(9-7-16)25-22(28)18-4-3-11-23-21(18)24-13-15-5-10-20(27)19(12-15)26(29)30/h3-12,14,27H,13H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyJKFSPWXNSCCVQJ-UHFFFAOYSA-N
XLogP4.68
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.68
H-Bond Donors ≤ 53
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

2-[(3-amino-4-hydroxyphenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 10045076
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 22249256
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
N-(4-bromophenyl)-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 23632633
N-[4-(fluoromethyl)phenyl]-2-(pyrimidin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907587
2-(3-bromoanilino)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 23632949
3-hydroxy-2-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 82787554
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
N-[4-(4-hydroxybutyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10270887
methyl 2-[6-[[(3-nitro-2-pyridinyl)amino]methyl]quinolin-2-yl]benzoate
CID 139659536
N-(4-hydroxyphenyl)-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 84574934
N-(4-chlorophenyl)-2-(methylamino)pyridine-3-carboxamide
CID 62167597

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide (CID 10024296) is 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide is CC(C)c1ccc(NC(=O)c2cccnc2NCc2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide?
The InChIKey is JKFSPWXNSCCVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-14(2)16-6-8-17(9-7-16)25-22(28)18-4-3-11-23-21(18)24-13-15-5-10-20(27)19(12-15)26(29)30/h3-12,14,27H,13H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide?
2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-nitrophenyl)methylamino]-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 10024296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).