ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate

C17H25N3O3 — CID 142345823

IUPACethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)C/C(=C/N(C)C)C(=O)c2c1ncn2C(C)C
InChIInChI=1S/C17H25N3O3/c1-7-23-16(22)17(4)8-12(9-19(5)6)14(21)13-15(17)18-10-20(13)11(2)3/h9-11H,7-8H2,1-6H3/b12-9-
InChIKeyZNVRUGCIKGVFJO-XFXZXTDPSA-N
MW319.41 g/mol
LogP2.32
Rot. Bonds4

About ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate

ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate (PubChem CID 142345823) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate
PubChem CID142345823
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate
SMILESCCOC(=O)C1(C)C/C(=C/N(C)C)C(=O)c2c1ncn2C(C)C
InChIInChI=1S/C17H25N3O3/c1-7-23-16(22)17(4)8-12(9-19(5)6)14(21)13-15(17)18-10-20(13)11(2)3/h9-11H,7-8H2,1-6H3/b12-9-
InChIKeyZNVRUGCIKGVFJO-XFXZXTDPSA-N
XLogP2.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate (CID 142345823) is ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate is CCOC(=O)C1(C)C/C(=C/N(C)C)C(=O)c2c1ncn2C(C)C.
What is the InChIKey of ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate?
The InChIKey is ZNVRUGCIKGVFJO-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-7-23-16(22)17(4)8-12(9-19(5)6)14(21)13-15(17)18-10-20(13)11(2)3/h9-11H,7-8H2,1-6H3/b12-9-.
What are the key properties of ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate?
ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z)-6-(dimethylaminomethylidene)-4-methyl-7-oxo-1-propan-2-yl-5H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).