ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate

C18H17N3O2 — CID 873035

IUPACethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-12H,3H2,1-2H3/b19-12+
InChIKeySAGNYCMCCHMOTH-XDHOZWIPSA-N
MW307.35 g/mol
LogP3.50
Rot. Bonds4

About ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate

ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate (PubChem CID 873035) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate
PubChem CID873035
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2nc3ccccc3n2C)cc1
InChIInChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-12H,3H2,1-2H3/b19-12+
InChIKeySAGNYCMCCHMOTH-XDHOZWIPSA-N
XLogP3.50
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Brd4770
CID 72193870
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
Methyl 2-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956502
methyl 4-({[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate
CID 1017540

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate (CID 873035) is ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2nc3ccccc3n2C)cc1.
What is the InChIKey of ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate?
The InChIKey is SAGNYCMCCHMOTH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-3-23-18(22)13-8-10-14(11-9-13)19-12-17-20-15-6-4-5-7-16(15)21(17)2/h4-12H,3H2,1-2H3/b19-12+.
What are the key properties of ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate?
ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-methylbenzimidazol-2-yl)methylideneamino]benzoate is sourced from PubChem (CID 873035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).