ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate

C23H27N3O2 — CID 45192577

IUPACethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C23H27N3O2/c1-2-28-22(27)23(15-18-9-4-3-5-10-18)13-8-14-26(17-23)16-21-24-19-11-6-7-12-20(19)25-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,24,25)
InChIKeyYTXJVLGYPPBEAD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.95
Rot. Bonds6

About ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate

ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate (PubChem CID 45192577) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate
PubChem CID45192577
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Nameethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C23H27N3O2/c1-2-28-22(27)23(15-18-9-4-3-5-10-18)13-8-14-26(17-23)16-21-24-19-11-6-7-12-20(19)25-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,24,25)
InChIKeyYTXJVLGYPPBEAD-UHFFFAOYSA-N
XLogP3.95
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
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CID 42291340
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
CID 42395681
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 42286753
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CID 28732842

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate (CID 45192577) is ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate?
The InChIKey is YTXJVLGYPPBEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-28-22(27)23(15-18-9-4-3-5-10-18)13-8-14-26(17-23)16-21-24-19-11-6-7-12-20(19)25-21/h3-7,9-12H,2,8,13-17H2,1H3,(H,24,25).
What are the key properties of ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate?
ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-benzimidazol-2-ylmethyl)-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 45192577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).