ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride

C18H24ClN5O3 — CID 119746496

IUPACethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl
InChIInChI=1S/C18H23N5O3.ClH/c1-2-26-18(25)14-5-3-13(4-6-14)11-20-17(24)16-12-23(22-21-16)15-7-9-19-10-8-15;/h3-6,12,15,19H,2,7-11H2,1H3,(H,20,24);1H
InChIKeyMOKXZZBVCAXKNG-UHFFFAOYSA-N
MW393.88 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride

ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride (PubChem CID 119746496) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
PubChem CID119746496
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Nameethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl
InChIInChI=1S/C18H23N5O3.ClH/c1-2-26-18(25)14-5-3-13(4-6-14)11-20-17(24)16-12-23(22-21-16)15-7-9-19-10-8-15;/h3-6,12,15,19H,2,7-11H2,1H3,(H,20,24);1H
InChIKeyMOKXZZBVCAXKNG-UHFFFAOYSA-N
XLogP1.73
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]benzoate;hydrochloride
CID 119672434
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
ethyl 2-[(1-piperidin-4-yltriazole-4-carbonyl)amino]acetate
CID 63283121
N-[(3-ethoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714461
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
ethyl 2-phenyl-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119805449
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119846347
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119877260
1-piperidin-4-yl-N-[(4-pyrazol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 119725267
ethyl 4-[(1-piperidin-4-yltriazole-4-carbonyl)amino]butanoate
CID 119726260
N-[(5-ethylthiophen-2-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119727861
N-(2-methylpropyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673779

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride (CID 119746496) is ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride is CCOC(=O)c1ccc(CNC(=O)c2cn(C3CCNCC3)nn2)cc1.Cl.
What is the InChIKey of ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride?
The InChIKey is MOKXZZBVCAXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3.ClH/c1-2-26-18(25)14-5-3-13(4-6-14)11-20-17(24)16-12-23(22-21-16)15-7-9-19-10-8-15;/h3-6,12,15,19H,2,7-11H2,1H3,(H,20,24);1H.
What are the key properties of ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride?
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 119746496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).