methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate

C16H23N3O4 — CID 67219768

IUPACmethyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate
SMILESCOCCn1c(C)nc2cc(C(=O)OC)c(CN(C)C)c(O)c21
InChIInChI=1S/C16H23N3O4/c1-10-17-13-8-11(16(21)23-5)12(9-18(2)3)15(20)14(13)19(10)6-7-22-4/h8,20H,6-7,9H2,1-5H3
InChIKeyJRTRLPRQUYGGID-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.54
Rot. Bonds6

About methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate

methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate (PubChem CID 67219768) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate
PubChem CID67219768
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Namemethyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate
SMILESCOCCn1c(C)nc2cc(C(=O)OC)c(CN(C)C)c(O)c21
InChIInChI=1S/C16H23N3O4/c1-10-17-13-8-11(16(21)23-5)12(9-18(2)3)15(20)14(13)19(10)6-7-22-4/h8,20H,6-7,9H2,1-5H3
InChIKeyJRTRLPRQUYGGID-UHFFFAOYSA-N
XLogP1.54
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate (CID 67219768) is methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate is COCCn1c(C)nc2cc(C(=O)OC)c(CN(C)C)c(O)c21.
What is the InChIKey of methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate?
The InChIKey is JRTRLPRQUYGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10-17-13-8-11(16(21)23-5)12(9-18(2)3)15(20)14(13)19(10)6-7-22-4/h8,20H,6-7,9H2,1-5H3.
What are the key properties of methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate?
methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(dimethylamino)methyl]-7-hydroxy-1-(2-methoxyethyl)-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 67219768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).