N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide

C22H18N4O4 — CID 18107744

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C22H18N4O4/c27-20-13-15(10-11-19(20)26(29)30)22(28)25-18(12-14-6-2-1-3-7-14)21-23-16-8-4-5-9-17(16)24-21/h1-11,13,18,27H,12H2,(H,23,24)(H,25,28)/t18-/m0/s1
InChIKeyUAFOSXKHLDKPNH-SFHVURJKSA-N
MW402.41 g/mol
LogP3.89
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide (PubChem CID 18107744) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
PubChem CID18107744
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C22H18N4O4/c27-20-13-15(10-11-19(20)26(29)30)22(28)25-18(12-14-6-2-1-3-7-14)21-23-16-8-4-5-9-17(16)24-21/h1-11,13,18,27H,12H2,(H,23,24)(H,25,28)/t18-/m0/s1
InChIKeyUAFOSXKHLDKPNH-SFHVURJKSA-N
XLogP3.89
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
CID 46561428
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
CID 51969628
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 39964771
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
CID 2330762
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 41190663
N-[1-(1H-benzimidazol-2-yl)-2-(1H-indol-3-yl)ethyl]benzamide
CID 3582836
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide (CID 18107744) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide is O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide?
The InChIKey is UAFOSXKHLDKPNH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-20-13-15(10-11-19(20)26(29)30)22(28)25-18(12-14-6-2-1-3-7-14)21-23-16-8-4-5-9-17(16)24-21/h1-11,13,18,27H,12H2,(H,23,24)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide has a molecular weight of 402.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 18107744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).