5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine

C19H27N4O+ — CID 143550522

IUPAC5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine
SMILESCOc1[nH+]cc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1N
InChIInChI=1S/C19H26N4O/c1-14-11-22(17-9-18(20)19(24-3)21-10-17)12-15(2)23(14)13-16-7-5-4-6-8-16/h4-10,14-15H,11-13,20H2,1-3H3/p+1/t14-,15+
InChIKeyNDWUSCJLTHYNMU-GASCZTMLSA-O
MW327.45 g/mol
LogP2.19
Rot. Bonds4

About 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine

5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine (PubChem CID 143550522) has the molecular formula C19H27N4O+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine.

Molecular Properties

Compound Name5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine
PubChem CID143550522
Molecular FormulaC19H27N4O+
Molecular Weight327.45 g/mol
Exact Mass327.22
IUPAC Name5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine
SMILESCOc1[nH+]cc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1N
InChIInChI=1S/C19H26N4O/c1-14-11-22(17-9-18(20)19(24-3)21-10-17)12-15(2)23(14)13-16-7-5-4-6-8-16/h4-10,14-15H,11-13,20H2,1-3H3/p+1/t14-,15+
InChIKeyNDWUSCJLTHYNMU-GASCZTMLSA-O
XLogP2.19
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine?
The IUPAC name of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine (CID 143550522) is 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine.
What is the SMILES notation for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine?
The canonical SMILES for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine is COc1[nH+]cc(N2C[C@@H](C)N(Cc3ccccc3)[C@@H](C)C2)cc1N.
What is the InChIKey of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine?
The InChIKey is NDWUSCJLTHYNMU-GASCZTMLSA-O. The full InChI is InChI=1S/C19H26N4O/c1-14-11-22(17-9-18(20)19(24-3)21-10-17)12-15(2)23(14)13-16-7-5-4-6-8-16/h4-10,14-15H,11-13,20H2,1-3H3/p+1/t14-,15+.
What are the key properties of 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine?
5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine has a molecular weight of 327.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methoxypyridin-1-ium-3-amine is sourced from PubChem (CID 143550522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).