[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C22H31N5O3 — CID 45167502

IUPAC[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1
InChIInChI=1S/C22H31N5O3/c1-29-19-11-17(12-20(13-19)30-2)14-25-8-6-7-18(15-25)27-16-21(23-24-27)22(28)26-9-4-3-5-10-26/h11-13,16,18H,3-10,14-15H2,1-2H3
InChIKeyRQPHMCUSBWAMFX-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.76
Rot. Bonds6

About [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 45167502) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID45167502
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1cc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1
InChIInChI=1S/C22H31N5O3/c1-29-19-11-17(12-20(13-19)30-2)14-25-8-6-7-18(15-25)27-16-21(23-24-27)22(28)26-9-4-3-5-10-26/h11-13,16,18H,3-10,14-15H2,1-2H3
InChIKeyRQPHMCUSBWAMFX-UHFFFAOYSA-N
XLogP2.76
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
[1-(Cyclohexylmethyl)triazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 24818854
N,N-diethyl-1-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]triazole-4-carboxamide
CID 45488640
5-Methyl-pyrazine-2-carboxylic acid 3,5-dimethoxy-benzylamide
CID 1448552
(4-Benzylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methanone
CID 57403942
Pyrazine-2-carboxylic acid 3,5-dimethoxy-benzylamide
CID 24746893
1-(4-methoxybenzyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 26317306
Piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]triazol-4-yl]methanone
CID 42398062
Piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
Piperidin-1-yl-[1-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45167255
N-cyclopentyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45167294
Piperidin-1-yl-[1-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45167385

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 45167502) is [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is COc1cc(CN2CCCC(n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1.
What is the InChIKey of [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RQPHMCUSBWAMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-29-19-11-17(12-20(13-19)30-2)14-25-8-6-7-18(15-25)27-16-21(23-24-27)22(28)26-9-4-3-5-10-26/h11-13,16,18H,3-10,14-15H2,1-2H3.
What are the key properties of [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 413.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45167502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).