diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate

C23H27N3O4 — CID 146681628

IUPACdiethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)OCC
InChIInChI=1S/C23H27N3O4/c1-4-29-22(27)18(23(28)30-5-2)14-16-10-12-17(13-11-16)24-15-21-25-19-8-6-7-9-20(19)26(21)3/h6-13,18,24H,4-5,14-15H2,1-3H3
InChIKeyHYZMOIZSKDCWDA-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.47
Rot. Bonds9

About diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate

diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate (PubChem CID 146681628) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
PubChem CID146681628
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namediethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)OCC
InChIInChI=1S/C23H27N3O4/c1-4-29-22(27)18(23(28)30-5-2)14-16-10-12-17(13-11-16)24-15-21-25-19-8-6-7-9-20(19)26(21)3/h6-13,18,24H,4-5,14-15H2,1-3H3
InChIKeyHYZMOIZSKDCWDA-UHFFFAOYSA-N
XLogP3.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166237744
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
diethyl 2-[[4-[(1-benzylbenzimidazol-2-yl)amino]phenyl]methyl]propanedioate
CID 146681668
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
1-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]piperidin-4-ol
CID 138043126
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
CID 79474556
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773
2-[(1-methylbenzimidazol-2-yl)methylamino]-N-propylpropanamide
CID 60677060
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]pent-2-enamide
CID 76861363
4-[(1-methylbenzimidazol-2-yl)methylamino]-N-(1-pyridin-3-ylpropyl)benzamide
CID 131938275

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate (CID 146681628) is diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccc(NCc2nc3ccccc3n2C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate?
The InChIKey is HYZMOIZSKDCWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-29-22(27)18(23(28)30-5-2)14-16-10-12-17(13-11-16)24-15-21-25-19-8-6-7-9-20(19)26(21)3/h6-13,18,24H,4-5,14-15H2,1-3H3.
What are the key properties of diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate?
diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate has a molecular weight of 409.49 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate is sourced from PubChem (CID 146681628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).