ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate

C20H27N5O3 — CID 119805444

IUPACethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1nnn(C2CCNCC2)c1C)c1ccccc1
InChIInChI=1S/C20H27N5O3/c1-3-28-20(27)17(15-7-5-4-6-8-15)13-22-19(26)18-14(2)25(24-23-18)16-9-11-21-12-10-16/h4-8,16-17,21H,3,9-13H2,1-2H3,(H,22,26)
InChIKeyPKDGUNPAQZZAJF-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.59
Rot. Bonds7

About ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate

ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate (PubChem CID 119805444) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
PubChem CID119805444
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)c1nnn(C2CCNCC2)c1C)c1ccccc1
InChIInChI=1S/C20H27N5O3/c1-3-28-20(27)17(15-7-5-4-6-8-15)13-22-19(26)18-14(2)25(24-23-18)16-9-11-21-12-10-16/h4-8,16-17,21H,3,9-13H2,1-2H3,(H,22,26)
InChIKeyPKDGUNPAQZZAJF-UHFFFAOYSA-N
XLogP1.59
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
N-[2-(diethylamino)-2-phenylethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119399163
ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119805449
5-methyl-N-(2-methyl-3-phenylmethoxypropyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119750635
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119691404
N-[[2-(ethoxymethyl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119718313
N-(2-hydroxy-2-naphthalen-2-ylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119708285
5-methyl-1-piperidin-4-yl-N-(2-propylhexyl)triazole-4-carboxamide;hydrochloride
CID 119811871
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119850392
N-[1-(3-ethoxyphenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119745534
N-(2-ethoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675634
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate?
The IUPAC name of ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate (CID 119805444) is ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate is CCOC(=O)C(CNC(=O)c1nnn(C2CCNCC2)c1C)c1ccccc1.
What is the InChIKey of ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate?
The InChIKey is PKDGUNPAQZZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-28-20(27)17(15-7-5-4-6-8-15)13-22-19(26)18-14(2)25(24-23-18)16-9-11-21-12-10-16/h4-8,16-17,21H,3,9-13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate?
ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate has a molecular weight of 385.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate is sourced from PubChem (CID 119805444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).