N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline

C22H20N4O2 — CID 71492459

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline
SMILESCc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H20N4O2/c1-16-6-10-18(11-7-16)25(14-17-8-12-19(13-9-17)26(27)28)15-22-23-20-4-2-3-5-21(20)24-22/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyFIKHWZYFIDUZRG-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.99
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline

N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 71492459) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline
PubChem CID71492459
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline
SMILESCc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)Cc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H20N4O2/c1-16-6-10-18(11-7-16)25(14-17-8-12-19(13-9-17)26(27)28)15-22-23-20-4-2-3-5-21(20)24-22/h2-13H,14-15H2,1H3,(H,23,24)
InChIKeyFIKHWZYFIDUZRG-UHFFFAOYSA-N
XLogP4.99
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-propylaniline
CID 71494889
N-(1H-benzimidazol-2-ylmethyl)-N-dodecyl-4-methylaniline
CID 71492460
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
N-(1H-benzimidazol-2-ylmethyl)-2-fluoro-N-methyl-4-nitroaniline
CID 36789585
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
N-(1H-benzimidazol-2-ylmethyl)-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 162668375
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
N-(1H-benzimidazol-2-ylmethyl)-N,4-dimethylbenzamide
CID 36516617
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline (CID 71492459) is N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline is Cc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)Cc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is FIKHWZYFIDUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-16-6-10-18(11-7-16)25(14-17-8-12-19(13-9-17)26(27)28)15-22-23-20-4-2-3-5-21(20)24-22/h2-13H,14-15H2,1H3,(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline?
N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 372.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-methyl-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 71492459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).