4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine

C22H33N5O — CID 72925234

IUPAC4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H33N5O/c1-3-27-21(17-25-12-4-5-13-25)23-24-22(27)19-10-14-26(15-11-19)16-18-6-8-20(28-2)9-7-18/h6-9,19H,3-5,10-17H2,1-2H3
InChIKeyDTDGQEDWHFMPNV-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.28
Rot. Bonds7

About 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine

4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine (PubChem CID 72925234) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
PubChem CID72925234
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C22H33N5O/c1-3-27-21(17-25-12-4-5-13-25)23-24-22(27)19-10-14-26(15-11-19)16-18-6-8-20(28-2)9-7-18/h6-9,19H,3-5,10-17H2,1-2H3
InChIKeyDTDGQEDWHFMPNV-UHFFFAOYSA-N
XLogP3.28
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine with MolForge

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Related Compounds

4-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70729924
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylsulfonylpiperidine
CID 70781308
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine
CID 70737667
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368
4-[[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72869139
2-[[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-4,6-dimethylpyrimidine
CID 72904501
4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidine
CID 72863312
3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 133478743
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine (CID 72925234) is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine is CCn1c(CN2CCCC2)nnc1C1CCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine?
The InChIKey is DTDGQEDWHFMPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-3-27-21(17-25-12-4-5-13-25)23-24-22(27)19-10-14-26(15-11-19)16-18-6-8-20(28-2)9-7-18/h6-9,19H,3-5,10-17H2,1-2H3.
What are the key properties of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine?
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine has a molecular weight of 383.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 72925234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).