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

C19H28N4O — CID 95345552

IUPAC(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC[C@H](Cn3nc(C)nc3C)C2)cc1
InChIInChI=1S/C19H28N4O/c1-15-20-16(2)23(21-15)14-18-5-4-11-22(13-18)12-10-17-6-8-19(24-3)9-7-17/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m0/s1
InChIKeyNIEHQKZHNDOQKE-SFHVURJKSA-N
MW328.46 g/mol
LogP2.86
Rot. Bonds6

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

(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine (PubChem CID 95345552) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
PubChem CID95345552
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC[C@H](Cn3nc(C)nc3C)C2)cc1
InChIInChI=1S/C19H28N4O/c1-15-20-16(2)23(21-15)14-18-5-4-11-22(13-18)12-10-17-6-8-19(24-3)9-7-17/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m0/s1
InChIKeyNIEHQKZHNDOQKE-SFHVURJKSA-N
XLogP2.86
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 95333562
3-(bromomethyl)-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 80679538
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 95345982
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]acetamide
CID 69347773
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 25312003
2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 95317619
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[(4-methyl-3-nitrophenyl)methyl]piperidine
CID 122138472
5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783
N-cyclopentyl-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propanamide
CID 95346735

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The IUPAC name of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine (CID 95345552) is (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine.
What is the SMILES notation for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The canonical SMILES for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine is COc1ccc(CCN2CCC[C@H](Cn3nc(C)nc3C)C2)cc1.
What is the InChIKey of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
The InChIKey is NIEHQKZHNDOQKE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28N4O/c1-15-20-16(2)23(21-15)14-18-5-4-11-22(13-18)12-10-17-6-8-19(24-3)9-7-17/h6-9,18H,4-5,10-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine?
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine has a molecular weight of 328.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine is sourced from PubChem (CID 95345552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).