methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate

C17H23N3O5 — CID 72869085

IUPACmethyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOCCn1c(=O)n(CCC(=O)N(C)C)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H23N3O5/c1-18(2)15(21)7-8-19-14-11-12(16(22)25-4)5-6-13(14)20(17(19)23)9-10-24-3/h5-6,11H,7-10H2,1-4H3
InChIKeyIBSOJWCITWJFHP-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.71
Rot. Bonds7

About methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate

methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate (PubChem CID 72869085) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate
PubChem CID72869085
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Namemethyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate
SMILESCOCCn1c(=O)n(CCC(=O)N(C)C)c2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H23N3O5/c1-18(2)15(21)7-8-19-14-11-12(16(22)25-4)5-6-13(14)20(17(19)23)9-10-24-3/h5-6,11H,7-10H2,1-4H3
InChIKeyIBSOJWCITWJFHP-UHFFFAOYSA-N
XLogP0.71
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]-1-(2-benzoyloxyethyl)-2-oxobenzimidazole-5-carboxylate
CID 70178037
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
methyl 2-(4-chlorophenyl)-4-(2-methoxyethyl)imidazo[1,2-a]benzimidazole-7-carboxylate
CID 52921524
methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
2-O-[2-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]ethyl] 6-O-methyl naphthalene-2,6-dicarboxylate;2-O-[6-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]hexyl] 6-O-methyl naphthalene-2,6-dicarboxylate;2-O-[9-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]nonyl] 6-O-methyl naphthalene-2,6-dicarboxylate;2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate
CID 159541617
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
4-(dimethylamino)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3304373
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
2-O-[8-[3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propanoyloxy]octyl] 6-O-methyl naphthalene-2,6-dicarboxylate
CID 131972218
methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
CID 65170904

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate (CID 72869085) is methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate is COCCn1c(=O)n(CCC(=O)N(C)C)c2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate?
The InChIKey is IBSOJWCITWJFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-18(2)15(21)7-8-19-14-11-12(16(22)25-4)5-6-13(14)20(17(19)23)9-10-24-3/h5-6,11H,7-10H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate?
methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)-3-oxopropyl]-1-(2-methoxyethyl)-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 72869085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).