N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide

C21H23N5O2 — CID 119732509

IUPACN-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Oc2ccccc2)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C21H23N5O2/c27-21(20-15-26(25-24-20)17-9-11-22-12-10-17)23-14-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-8,13,15,17,22H,9-12,14H2,(H,23,27)
InChIKeyROMVBNZLFBWMCG-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.92
Rot. Bonds6

About N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide

N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119732509) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119732509
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Oc2ccccc2)c1)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C21H23N5O2/c27-21(20-15-26(25-24-20)17-9-11-22-12-10-17)23-14-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-8,13,15,17,22H,9-12,14H2,(H,23,27)
InChIKeyROMVBNZLFBWMCG-UHFFFAOYSA-N
XLogP2.92
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(6-phenoxy-3-pyridinyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119872250
N-(3-phenoxyphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673234
N-[(4-fluorophenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675797
N-(4-phenylmethoxybutyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119763497
N-[1-(4-phenoxyphenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119766161
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119877260
N-[2-(3-chlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119688217
N-[2-[benzyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119862234
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-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119732509) is N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide is O=C(NCc1cccc(Oc2ccccc2)c1)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is ROMVBNZLFBWMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(20-15-26(25-24-20)17-9-11-22-12-10-17)23-14-16-5-4-8-19(13-16)28-18-6-2-1-3-7-18/h1-8,13,15,17,22H,9-12,14H2,(H,23,27).
What are the key properties of N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119732509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).