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

C22H18N4O3 — CID 2109149

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27)/t20-/m0/s1
InChIKeyBKCXNRAQBXZAPS-FQEVSTJZSA-N
MW386.41 g/mol
LogP4.18
Rot. Bonds6

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide (PubChem CID 2109149) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
PubChem CID2109149
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27)/t20-/m0/s1
InChIKeyBKCXNRAQBXZAPS-FQEVSTJZSA-N
XLogP4.18
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
CID 46561428
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
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-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 41190663
N'-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-3-nitrobenzohydrazide
CID 9333621
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-4,5-difluorobenzamide
CID 2330762
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
CID 5083022
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide (CID 2109149) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide is O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
The InChIKey is BKCXNRAQBXZAPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-22(16-9-6-10-17(14-16)26(28)29)25-20(13-15-7-2-1-3-8-15)21-23-18-11-4-5-12-19(18)24-21/h1-12,14,20H,13H2,(H,23,24)(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide has a molecular weight of 386.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 2109149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).