N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

C20H29N5O3 — CID 26358274

IUPACN,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn([C@H]2CCCN(Cc3cc(OC)ccc3O)C2)nn1
InChIInChI=1S/C20H29N5O3/c1-4-24(5-2)20(27)18-14-25(22-21-18)16-7-6-10-23(13-16)12-15-11-17(28-3)8-9-19(15)26/h8-9,11,14,16,26H,4-7,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVYBHWFHSDMWINL-INIZCTEOSA-N
MW387.48 g/mol
LogP2.31
Rot. Bonds7

About N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide

N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (PubChem CID 26358274) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
PubChem CID26358274
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC NameN,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cn([C@H]2CCCN(Cc3cc(OC)ccc3O)C2)nn1
InChIInChI=1S/C20H29N5O3/c1-4-24(5-2)20(27)18-14-25(22-21-18)16-7-6-10-23(13-16)12-15-11-17(28-3)8-9-19(15)26/h8-9,11,14,16,26H,4-7,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVYBHWFHSDMWINL-INIZCTEOSA-N
XLogP2.31
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45250697
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 42435625
N,N-diethyl-1-[1-[(2-methylphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45213295
N,N-diethyl-1-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26341567
1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 45199833
1-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-N,N-diethyltriazole-4-carboxamide
CID 25326216
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42247558
methyl 4-[[3-[4-(diethylcarbamoyl)triazol-1-yl]piperidin-1-yl]methyl]benzoate
CID 45244526
N,N-diethyl-1-[(3R)-1-(quinolin-5-ylmethyl)piperidin-3-yl]triazole-4-carboxamide
CID 25328000
N,N-diethyl-1-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26355311
N,N-diethyl-1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]triazole-4-carboxamide
CID 26399029
N,N-diethyl-1-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]triazole-4-carboxamide
CID 45205536

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide (CID 26358274) is N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is CCN(CC)C(=O)c1cn([C@H]2CCCN(Cc3cc(OC)ccc3O)C2)nn1.
What is the InChIKey of N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is VYBHWFHSDMWINL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-4-24(5-2)20(27)18-14-25(22-21-18)16-7-6-10-23(13-16)12-15-11-17(28-3)8-9-19(15)26/h8-9,11,14,16,26H,4-7,10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide?
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 26358274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).