N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide

C22H19N5O4 — CID 174571365

IUPACN-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2[nH]c(-c3ccccn3)nc12)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4/c1-13(20(28)14-7-2-3-11-18(14)27(30)31)24-22(29)15-8-6-10-16-19(15)26-21(25-16)17-9-4-5-12-23-17/h2-13,20,28H,1H3,(H,24,29)(H,25,26)
InChIKeyPHBDQWFDQFJCIJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.38
Rot. Bonds6

About N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide

N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 174571365) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID174571365
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2[nH]c(-c3ccccn3)nc12)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4/c1-13(20(28)14-7-2-3-11-18(14)27(30)31)24-22(29)15-8-6-10-16-19(15)26-21(25-16)17-9-4-5-12-23-17/h2-13,20,28H,1H3,(H,24,29)(H,25,26)
InChIKeyPHBDQWFDQFJCIJ-UHFFFAOYSA-N
XLogP3.38
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.38
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-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 5274836
N-piperazin-1-yl-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 46843120
N-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide
CID 174556565
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
methyl 4-(4-nitro-1H-benzimidazol-2-yl)benzoate
CID 4915276
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
2-[[2-(2-nitrophenyl)acetyl]amino]-N-propan-2-ylbenzamide
CID 3939264
2-pyrazin-2-yl-1H-benzimidazole-4-carboxylic acid
CID 63032968
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide (CID 174571365) is N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide is CC(NC(=O)c1cccc2[nH]c(-c3ccccn3)nc12)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is PHBDQWFDQFJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13(20(28)14-7-2-3-11-18(14)27(30)31)24-22(29)15-8-6-10-16-19(15)26-21(25-16)17-9-4-5-12-23-17/h2-13,20,28H,1H3,(H,24,29)(H,25,26).
What are the key properties of N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide?
N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-1-(2-nitrophenyl)propan-2-yl]-2-pyridin-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 174571365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).