ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate

C22H29N3O6 — CID 55473443

IUPACethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)CCn1c(=O)n(CC)c2ccccc21
InChIInChI=1S/C22H29N3O6/c1-3-23-16-9-5-6-10-17(16)25(22(23)29)14-12-20(27)31-15-19(26)24-13-8-7-11-18(24)21(28)30-4-2/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3
InChIKeyUTMJCNQFLWABFD-UHFFFAOYSA-N
MW431.49 g/mol
LogP1.70
Rot. Bonds8

About ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate

ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate (PubChem CID 55473443) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate
PubChem CID55473443
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nameethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)CCn1c(=O)n(CC)c2ccccc21
InChIInChI=1S/C22H29N3O6/c1-3-23-16-9-5-6-10-17(16)25(22(23)29)14-12-20(27)31-15-19(26)24-13-8-7-11-18(24)21(28)30-4-2/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3
InChIKeyUTMJCNQFLWABFD-UHFFFAOYSA-N
XLogP1.70
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
CID 55471576
ethyl 1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carboxylate
CID 19826983
ethyl (2R)-1-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]piperidine-2-carboxylate
CID 8653445
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55402235
ethyl (2R)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperidine-2-carboxylate
CID 40673761
[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400404
ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55401908
1-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-ethylbenzimidazol-2-one
CID 55456282
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl 1-[2-[2-[(3-methylbenzoyl)amino]benzoyl]oxyacetyl]piperidine-2-carboxylate
CID 55400114
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoate
CID 25296484

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate (CID 55473443) is ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)COC(=O)CCn1c(=O)n(CC)c2ccccc21.
What is the InChIKey of ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate?
The InChIKey is UTMJCNQFLWABFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-3-23-16-9-5-6-10-17(16)25(22(23)29)14-12-20(27)31-15-19(26)24-13-8-7-11-18(24)21(28)30-4-2/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(3-ethyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 55473443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).