1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine

C22H20N4O2 — CID 156539033

IUPAC1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine
SMILESCN(C)c1nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2/c1-24(2)22-23-21-19(17-11-7-4-8-12-17)13-18(26(27)28)14-20(21)25(22)15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3
InChIKeyXKIUOSGEAACNPR-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.73
Rot. Bonds5

About 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine

1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine (PubChem CID 156539033) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine
PubChem CID156539033
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine
SMILESCN(C)c1nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2n1Cc1ccccc1
InChIInChI=1S/C22H20N4O2/c1-24(2)22-23-21-19(17-11-7-4-8-12-17)13-18(26(27)28)14-20(21)25(22)15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3
InChIKeyXKIUOSGEAACNPR-UHFFFAOYSA-N
XLogP4.73
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
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

9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-methoxy-4,6-dinitro-3-phenylindole
CID 101390993
2-(2,4-dinitro-6-phenylanilino)ethanol
CID 156539237
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
1-methyl-5-nitro-7-phenylindole
CID 90152995
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
N,N-dimethyl-3-[(5-nitro-3-phenyl-2-pyridinyl)oxy]propan-1-amine
CID 146212247
4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
CID 66976692
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
2-[5-nitro-1-[(3-phenylphenyl)methyl]benzimidazol-2-yl]isoindole-1,3-dione
CID 177382440
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine?
The IUPAC name of 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine (CID 156539033) is 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine.
What is the SMILES notation for 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine?
The canonical SMILES for 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine is CN(C)c1nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine?
The InChIKey is XKIUOSGEAACNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-24(2)22-23-21-19(17-11-7-4-8-12-17)13-18(26(27)28)14-20(21)25(22)15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3.
What are the key properties of 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine?
1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine has a molecular weight of 372.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine is sourced from PubChem (CID 156539033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).