ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

C26H31N3O3 — CID 45204825

IUPACethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCCN(C(=O)CCn2cnc3ccccc32)C1
InChIInChI=1S/C26H31N3O3/c1-2-32-25(31)26(16-13-21-9-4-3-5-10-21)15-8-17-28(19-26)24(30)14-18-29-20-27-22-11-6-7-12-23(22)29/h3-7,9-12,20H,2,8,13-19H2,1H3
InChIKeyFHEQOULWVWOPDZ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.23
Rot. Bonds8

About ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate (PubChem CID 45204825) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
PubChem CID45204825
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)CCCN(C(=O)CCn2cnc3ccccc32)C1
InChIInChI=1S/C26H31N3O3/c1-2-32-25(31)26(16-13-21-9-4-3-5-10-21)15-8-17-28(19-26)24(30)14-18-29-20-27-22-11-6-7-12-23(22)29/h3-7,9-12,20H,2,8,13-19H2,1H3
InChIKeyFHEQOULWVWOPDZ-UHFFFAOYSA-N
XLogP4.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl (3S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 25476752
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl (3R)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42245389
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl (3S)-3-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate
CID 42291340
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl (3S)-1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 26334422

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate (CID 45204825) is ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate is CCOC(=O)C1(CCc2ccccc2)CCCN(C(=O)CCn2cnc3ccccc32)C1.
What is the InChIKey of ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate?
The InChIKey is FHEQOULWVWOPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-32-25(31)26(16-13-21-9-4-3-5-10-21)15-8-17-28(19-26)24(30)14-18-29-20-27-22-11-6-7-12-23(22)29/h3-7,9-12,20H,2,8,13-19H2,1H3.
What are the key properties of ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate?
ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(benzimidazol-1-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate is sourced from PubChem (CID 45204825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).