1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine

C24H41N3O — CID 3794476

IUPAC1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1COCCCCCCCCCCCC
InChIInChI=1S/C24H41N3O/c1-3-5-7-8-9-10-11-12-13-16-20-28-21-27-23-18-15-14-17-22(23)26(24(27)25)19-6-4-2/h14-15,17-18,25H,3-13,16,19-21H2,1-2H3/b25-24+
InChIKeyBDJWFYITHCTPPT-OCOZRVBESA-N
MW387.61 g/mol
LogP6.62
Rot. Bonds16

About 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine

1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine (PubChem CID 3794476) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine.

Molecular Properties

Compound Name1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
PubChem CID3794476
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
SMILES[H]/N=c1\n(CCCC)c2ccccc2n1COCCCCCCCCCCCC
InChIInChI=1S/C24H41N3O/c1-3-5-7-8-9-10-11-12-13-16-20-28-21-27-23-18-15-14-17-22(23)26(24(27)25)19-6-4-2/h14-15,17-18,25H,3-13,16,19-21H2,1-2H3/b25-24+
InChIKeyBDJWFYITHCTPPT-OCOZRVBESA-N
XLogP6.62
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride
CID 44888968
2-[3-(decoxymethyl)-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 52997650
1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride
CID 44888980
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
1-butyl-3-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2913926
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
1-butyl-3-[2-(2,4-dichlorophenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2915886
1-ethyl-3-propylbenzimidazol-2-imine;hydrobromide
CID 52997879
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
CID 98130219

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine?
The IUPAC name of 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine (CID 3794476) is 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine.
What is the SMILES notation for 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine?
The canonical SMILES for 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine is [H]/N=c1\n(CCCC)c2ccccc2n1COCCCCCCCCCCCC.
What is the InChIKey of 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine?
The InChIKey is BDJWFYITHCTPPT-OCOZRVBESA-N. The full InChI is InChI=1S/C24H41N3O/c1-3-5-7-8-9-10-11-12-13-16-20-28-21-27-23-18-15-14-17-22(23)26(24(27)25)19-6-4-2/h14-15,17-18,25H,3-13,16,19-21H2,1-2H3/b25-24+.
What are the key properties of 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine?
1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine has a molecular weight of 387.61 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine is sourced from PubChem (CID 3794476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).