5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole

C16H15N3O — CID 123421729

IUPAC5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole
SMILESCOc1ccc2c(c1)nc(C1=CC(C)=CN=C=C1)n2C
InChIInChI=1S/C16H15N3O/c1-11-8-12(6-7-17-10-11)16-18-14-9-13(20-3)4-5-15(14)19(16)2/h4-6,8-10H,1-3H3
InChIKeyCXDBFQIOPQJEEK-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.11
Rot. Bonds2

About 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole

5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole (PubChem CID 123421729) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole.

Molecular Properties

Compound Name5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole
PubChem CID123421729
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole
SMILESCOc1ccc2c(c1)nc(C1=CC(C)=CN=C=C1)n2C
InChIInChI=1S/C16H15N3O/c1-11-8-12(6-7-17-10-11)16-18-14-9-13(20-3)4-5-15(14)19(16)2/h4-6,8-10H,1-3H3
InChIKeyCXDBFQIOPQJEEK-UHFFFAOYSA-N
XLogP3.11
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-1-methylbenzimidazol-2-yl)benzene-1,2-diol
CID 136928305
2-chloro-5-methoxy-1-methylbenzimidazole
CID 45078585
2-(1H-imidazol-5-yl)-5-methoxy-1-methylbenzimidazole
CID 146024352
N,N-diethyl-4-(5-methoxy-1-methylbenzimidazol-2-yl)aniline
CID 146024291
2-ethoxy-4-(5-methoxy-1-methylbenzimidazol-2-yl)phenol
CID 146024273
2-(difluoromethyl)-5-methoxy-1-methylbenzimidazole
CID 145162362
2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-1-methylbenzimidazole
CID 146024274
2-(5-methoxy-1-methylbenzimidazol-2-yl)acetic acid
CID 82334255
1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724370
3-amino-1-(5-methoxy-1-methylbenzimidazol-2-yl)propan-1-ol
CID 107835458
2-(3-ethylsulfonyl-2-pyridinyl)-5-methoxy-1-methylbenzimidazole
CID 118581574
9-methoxy-5-methylindolo[2,3-b]quinoxaline
CID 3983680

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole?
The IUPAC name of 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole (CID 123421729) is 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole.
What is the SMILES notation for 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole?
The canonical SMILES for 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole is COc1ccc2c(c1)nc(C1=CC(C)=CN=C=C1)n2C.
What is the InChIKey of 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole?
The InChIKey is CXDBFQIOPQJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11-8-12(6-7-17-10-11)16-18-14-9-13(20-3)4-5-15(14)19(16)2/h4-6,8-10H,1-3H3.
What are the key properties of 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole?
5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole has a molecular weight of 265.32 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-2-(6-methyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)benzimidazole is sourced from PubChem (CID 123421729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).