N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine

C24H40N4O2 — CID 134294693

IUPACN-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H40N4O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)21-27-20-25-23-16-15-22(28(29)30)19-24(23)27/h15-16,19-20H,3-14,17-18,21H2,1-2H3
InChIKeyAKBBXHSDKKZIPN-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.93
Rot. Bonds17

About N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine

N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine (PubChem CID 134294693) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
PubChem CID134294693
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC NameN-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1cnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H40N4O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)21-27-20-25-23-16-15-22(28(29)30)19-24(23)27/h15-16,19-20H,3-14,17-18,21H2,1-2H3
InChIKeyAKBBXHSDKKZIPN-UHFFFAOYSA-N
XLogP6.93
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine 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

N-[(6-methoxybenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294678
N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294811
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
4-[(6-nitrobenzimidazol-1-yl)methyl]morpholine
CID 3025471
N-[2-(6-nitrobenzimidazol-1-yl)ethylcarbamoyl]propanamide
CID 3050480
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
N'-hydroxy-3-(6-nitrobenzimidazol-1-yl)propanimidamide
CID 91622335
1-hydroxy-6-nitrobenzimidazole;hydrochloride
CID 14062559
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine
CID 134294647
(6-nitrobenzimidazol-1-yl) thiohypofluorite
CID 170769369
4-[2-(6-nitrobenzimidazol-1-yl)ethyl]morpholin-4-ium chloride
CID 139067332
2-butyl-6-nitroquinazoline
CID 101015505

Frequently Asked Questions

What is the IUPAC name of N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine?
The IUPAC name of N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine (CID 134294693) is N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1cnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine?
The InChIKey is AKBBXHSDKKZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)21-27-20-25-23-16-15-22(28(29)30)19-24(23)27/h15-16,19-20H,3-14,17-18,21H2,1-2H3.
What are the key properties of N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine?
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine has a molecular weight of 416.61 g/mol, XLogP of 6.93, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine is sourced from PubChem (CID 134294693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).