1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine

C20H21N5O2 — CID 3731682

IUPAC1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(C=Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIInChI=1S/C20H21N5O2/c26-25(27)17-9-7-16(8-10-17)15-21-20-22-18-5-1-2-6-19(18)24(20)14-13-23-11-3-4-12-23/h1-2,5-10,15H,3-4,11-14H2
InChIKeyKJIJHERGYHNKEM-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.79
Rot. Bonds6

About 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine

1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine (PubChem CID 3731682) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine
PubChem CID3731682
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(C=Nc2nc3ccccc3n2CCN2CCCC2)cc1
InChIInChI=1S/C20H21N5O2/c26-25(27)17-9-7-16(8-10-17)15-21-20-22-18-5-1-2-6-19(18)24(20)14-13-23-11-3-4-12-23/h1-2,5-10,15H,3-4,11-14H2
InChIKeyKJIJHERGYHNKEM-UHFFFAOYSA-N
XLogP3.79
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylbenzimidazol-2-yl)-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methanimine
CID 3649106
2-[(E)-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]iminomethyl]-6-nitrophenol
CID 135683959
(Z)-N-(2-methylbenzimidazol-1-yl)-1-(4-nitrophenyl)methanimine
CID 5414282
1-(4-methoxyphenyl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 5170986
N-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine
CID 82359477
1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine;dihydrobromide
CID 44888796
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
2-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272032

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine (CID 3731682) is 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine is O=[N+]([O-])c1ccc(C=Nc2nc3ccccc3n2CCN2CCCC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine?
The InChIKey is KJIJHERGYHNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-25(27)17-9-7-16(8-10-17)15-21-20-22-18-5-1-2-6-19(18)24(20)14-13-23-11-3-4-12-23/h1-2,5-10,15H,3-4,11-14H2.
What are the key properties of 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine?
1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine has a molecular weight of 363.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methanimine is sourced from PubChem (CID 3731682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).