N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C20H24Cl2N6O2 — CID 119872250

IUPACN-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Oc2ccccc2)nc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H22N6O2.2ClH/c27-20(18-14-26(25-24-18)16-8-10-21-11-9-16)23-13-15-6-7-19(22-12-15)28-17-4-2-1-3-5-17;;/h1-7,12,14,16,21H,8-11,13H2,(H,23,27);2*1H
InChIKeyIBRRAPNUYUUBJF-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.16
Rot. Bonds6

About N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119872250) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119872250
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC NameN-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Oc2ccccc2)nc1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C20H22N6O2.2ClH/c27-20(18-14-26(25-24-18)16-8-10-21-11-9-16)23-13-15-6-7-19(22-12-15)28-17-4-2-1-3-5-17;;/h1-7,12,14,16,21H,8-11,13H2,(H,23,27);2*1H
InChIKeyIBRRAPNUYUUBJF-UHFFFAOYSA-N
XLogP3.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119732509
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
N-[(3-ethoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119714461
N-[[6-(diethylamino)-3-pyridinyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119846347
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119846496
N-[6-(4-fluorophenoxy)-3-pyridinyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119849080
ethyl 4-[[(1-piperidin-4-yltriazole-4-carbonyl)amino]methyl]benzoate;hydrochloride
CID 119746496
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119877260
N-(3-phenoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673234
1-piperidin-4-yl-N-[(4-pyrazol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 119725267
N-(imidazo[1,2-a]pyridin-7-ylmethyl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119889495

Frequently Asked Questions

What is the IUPAC name of N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119872250) is N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccc(Oc2ccccc2)nc1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is IBRRAPNUYUUBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.2ClH/c27-20(18-14-26(25-24-18)16-8-10-21-11-9-16)23-13-15-6-7-19(22-12-15)28-17-4-2-1-3-5-17;;/h1-7,12,14,16,21H,8-11,13H2,(H,23,27);2*1H.
What are the key properties of N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 451.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119872250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).