ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride

C19H26ClN5O3 — CID 119805449

IUPACethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)C(CNC(=O)c1cn(C2CCNCC2)nn1)c1ccccc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-2-27-19(26)16(14-6-4-3-5-7-14)12-21-18(25)17-13-24(23-22-17)15-8-10-20-11-9-15;/h3-7,13,15-16,20H,2,8-12H2,1H3,(H,21,25);1H
InChIKeyJJGAJJWDEXEMAD-UHFFFAOYSA-N
MW407.90 g/mol
LogP1.70
Rot. Bonds7

About ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride

ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride (PubChem CID 119805449) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
PubChem CID119805449
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Nameethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
SMILESCCOC(=O)C(CNC(=O)c1cn(C2CCNCC2)nn1)c1ccccc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-2-27-19(26)16(14-6-4-3-5-7-14)12-21-18(25)17-13-24(23-22-17)15-8-10-20-11-9-15;/h3-7,13,15-16,20H,2,8-12H2,1H3,(H,21,25);1H
InChIKeyJJGAJJWDEXEMAD-UHFFFAOYSA-N
XLogP1.70
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
CID 119805444
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779
N-(2-phenylsulfanylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804407
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
N-(2-morpholin-4-yl-2-phenylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119853215
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
N-(1,1-diphenylpropan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119716613
N-[2-(2-fluorophenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804852
N-(3-methyl-2-pyridin-3-ylbutyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119899969
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260
N-[2-(4-fluorophenoxy)propyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119804464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The IUPAC name of ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride (CID 119805449) is ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride is CCOC(=O)C(CNC(=O)c1cn(C2CCNCC2)nn1)c1ccccc1.Cl.
What is the InChIKey of ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
The InChIKey is JJGAJJWDEXEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-2-27-19(26)16(14-6-4-3-5-7-14)12-21-18(25)17-13-24(23-22-17)15-8-10-20-11-9-15;/h3-7,13,15-16,20H,2,8-12H2,1H3,(H,21,25);1H.
What are the key properties of ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride?
ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 119805449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).