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

C22H17ClN4O3 — CID 3320062

IUPACN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17ClN4O3/c23-16-11-10-15(13-20(16)27(29)30)22(28)26-19(12-14-6-2-1-3-7-14)21-24-17-8-4-5-9-18(17)25-21/h1-11,13,19H,12H2,(H,24,25)(H,26,28)
InChIKeySMVWOJJNEORHHV-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.84
Rot. Bonds6

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

N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide (PubChem CID 3320062) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide
PubChem CID3320062
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17ClN4O3/c23-16-11-10-15(13-20(16)27(29)30)22(28)26-19(12-14-6-2-1-3-7-14)21-24-17-8-4-5-9-18(17)25-21/h1-11,13,19H,12H2,(H,24,25)(H,26,28)
InChIKeySMVWOJJNEORHHV-UHFFFAOYSA-N
XLogP4.84
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide (CID 3320062) is N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide is O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide?
The InChIKey is SMVWOJJNEORHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c23-16-11-10-15(13-20(16)27(29)30)22(28)26-19(12-14-6-2-1-3-7-14)21-24-17-8-4-5-9-18(17)25-21/h1-11,13,19H,12H2,(H,24,25)(H,26,28).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide?
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide has a molecular weight of 420.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 3320062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).