ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate

C19H22ClN3O2 — CID 175598908

IUPACethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CCC1c1cnc(Cl)cn1
InChIInChI=1S/C19H22ClN3O2/c1-2-25-19(24)16-13-23(12-14-6-4-3-5-7-14)9-8-15(16)17-10-22-18(20)11-21-17/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3
InChIKeyQMMHIVXCYUNLAY-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.30
Rot. Bonds5

About ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate

ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate (PubChem CID 175598908) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
PubChem CID175598908
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Nameethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CCC1c1cnc(Cl)cn1
InChIInChI=1S/C19H22ClN3O2/c1-2-25-19(24)16-13-23(12-14-6-4-3-5-7-14)9-8-15(16)17-10-22-18(20)11-21-17/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3
InChIKeyQMMHIVXCYUNLAY-UHFFFAOYSA-N
XLogP3.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
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3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
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ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
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CID 23724214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate (CID 175598908) is ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CCC1c1cnc(Cl)cn1.
What is the InChIKey of ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate?
The InChIKey is QMMHIVXCYUNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-2-25-19(24)16-13-23(12-14-6-4-3-5-7-14)9-8-15(16)17-10-22-18(20)11-21-17/h3-7,10-11,15-16H,2,8-9,12-13H2,1H3.
What are the key properties of ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate?
ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate has a molecular weight of 359.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(5-chloropyrazin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 175598908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).