ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate

C22H28N4O3 — CID 14553408

IUPACethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N4O3/c1-2-29-22(28)20-19(23-12-13-24-20)21(27)25-11-8-17-9-14-26(15-10-17)16-18-6-4-3-5-7-18/h3-7,12-13,17H,2,8-11,14-16H2,1H3,(H,25,27)
InChIKeyMLUHMAVBRWMNAB-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.69
Rot. Bonds8

About ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate

ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate (PubChem CID 14553408) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
PubChem CID14553408
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
SMILESCCOC(=O)c1nccnc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N4O3/c1-2-29-22(28)20-19(23-12-13-24-20)21(27)25-11-8-17-9-14-26(15-10-17)16-18-6-4-3-5-7-18/h3-7,12-13,17H,2,8-11,14-16H2,1H3,(H,25,27)
InChIKeyMLUHMAVBRWMNAB-UHFFFAOYSA-N
XLogP2.69
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylpyrazol-3-yl)urea
CID 72935999
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
N-(1-benzylpiperidin-4-yl)-3-(2,2-dimethylpropanoylamino)pyrazine-2-carboxamide
CID 42866628
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-3,5-difluoropyridine-2-carboxamide
CID 125165434
(1S,3R,4R)-3-amino-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 155509004
ethyl 5-(1-benzylpiperidin-4-yl)-2-imino-3-oxopentanoate
CID 123568478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate (CID 14553408) is ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate is CCOC(=O)c1nccnc1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate?
The InChIKey is MLUHMAVBRWMNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-29-22(28)20-19(23-12-13-24-20)21(27)25-11-8-17-9-14-26(15-10-17)16-18-6-4-3-5-7-18/h3-7,12-13,17H,2,8-11,14-16H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate?
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 14553408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).