N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine

C31H37N3O — CID 3711243

IUPACN-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine
SMILESCCCCCCCCCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C31H37N3O/c1-2-3-4-5-6-7-8-14-23-35-28-21-19-26(20-22-28)24-32-31-33-29-17-12-13-18-30(29)34(31)25-27-15-10-9-11-16-27/h9-13,15-22,24H,2-8,14,23,25H2,1H3
InChIKeyOODBFWLNODZYBV-UHFFFAOYSA-N
MW467.66 g/mol
LogP8.35
Rot. Bonds14

About N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine

N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine (PubChem CID 3711243) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine
PubChem CID3711243
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC NameN-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine
SMILESCCCCCCCCCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C31H37N3O/c1-2-3-4-5-6-7-8-14-23-35-28-21-19-26(20-22-28)24-32-31-33-29-17-12-13-18-30(29)34(31)25-27-15-10-9-11-16-27/h9-13,15-22,24H,2-8,14,23,25H2,1H3
InChIKeyOODBFWLNODZYBV-UHFFFAOYSA-N
XLogP8.35
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
CID 1218144
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-[(1-benzylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 1215311
N-(1-benzyl-2-methylbenzimidazol-5-yl)-1-(4-ethoxyphenyl)methanimine
CID 2311839
2-propan-2-yl-1-[(4-propoxyphenyl)methyl]benzimidazole
CID 23963358
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine?
The IUPAC name of N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine (CID 3711243) is N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine.
What is the SMILES notation for N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine?
The canonical SMILES for N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine is CCCCCCCCCCOc1ccc(C=Nc2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine?
The InChIKey is OODBFWLNODZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-2-3-4-5-6-7-8-14-23-35-28-21-19-26(20-22-28)24-32-31-33-29-17-12-13-18-30(29)34(31)25-27-15-10-9-11-16-27/h9-13,15-22,24H,2-8,14,23,25H2,1H3.
What are the key properties of N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine?
N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine has a molecular weight of 467.66 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine is sourced from PubChem (CID 3711243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).