1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine

C21H31N5O — CID 146040890

IUPAC1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
SMILESCOc1ccc(CN2CCC(C3CCNCC3)CC2)cc1Cn1cncn1
InChIInChI=1S/C21H31N5O/c1-27-21-3-2-17(12-20(21)14-26-16-23-15-24-26)13-25-10-6-19(7-11-25)18-4-8-22-9-5-18/h2-3,12,15-16,18-19,22H,4-11,13-14H2,1H3
InChIKeyKWJSNUTWNZSJCR-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.55
Rot. Bonds6

About 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine

1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine (PubChem CID 146040890) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine.

Molecular Properties

Compound Name1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
PubChem CID146040890
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine
SMILESCOc1ccc(CN2CCC(C3CCNCC3)CC2)cc1Cn1cncn1
InChIInChI=1S/C21H31N5O/c1-27-21-3-2-17(12-20(21)14-26-16-23-15-24-26)13-25-10-6-19(7-11-25)18-4-8-22-9-5-18/h2-3,12,15-16,18-19,22H,4-11,13-14H2,1H3
InChIKeyKWJSNUTWNZSJCR-UHFFFAOYSA-N
XLogP2.55
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74240465
7-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56887902
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
3-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]propan-1-amine
CID 170867990
1-[5-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethanol
CID 91793001
[1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-pyridin-2-ylmethanone
CID 131952432
[(3S)-1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25450432
1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
N-(furan-3-ylmethyl)-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 91796661
1-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]piperazine
CID 117379704
N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 131909526
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine?
The IUPAC name of 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine (CID 146040890) is 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine.
What is the SMILES notation for 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine?
The canonical SMILES for 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine is COc1ccc(CN2CCC(C3CCNCC3)CC2)cc1Cn1cncn1.
What is the InChIKey of 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine?
The InChIKey is KWJSNUTWNZSJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-27-21-3-2-17(12-20(21)14-26-16-23-15-24-26)13-25-10-6-19(7-11-25)18-4-8-22-9-5-18/h2-3,12,15-16,18-19,22H,4-11,13-14H2,1H3.
What are the key properties of 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine?
1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine has a molecular weight of 369.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4-piperidin-4-ylpiperidine is sourced from PubChem (CID 146040890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).