propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate

C19H24N3O2+ — CID 7037115

IUPACpropan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N3O2/c1-15(2)24-19(23)17-9-6-10-20-18(17)22-13-11-21(12-14-22)16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3/p+1
InChIKeyRDWNZOBYASNADY-UHFFFAOYSA-O
MW326.42 g/mol
LogP2.39
Rot. Bonds4

About propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate

propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate (PubChem CID 7037115) has the molecular formula C19H24N3O2+ and a molecular weight of 326.42 g/mol. Its IUPAC name is propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
PubChem CID7037115
Molecular FormulaC19H24N3O2+
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Namepropan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N3O2/c1-15(2)24-19(23)17-9-6-10-20-18(17)22-13-11-21(12-14-22)16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3/p+1
InChIKeyRDWNZOBYASNADY-UHFFFAOYSA-O
XLogP2.39
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7084955
methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 6987031
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 8006400
propan-2-yl 3-(4-phenylpiperazin-1-yl)quinoxaline-2-carboxylate
CID 50765135
propan-2-yl 2-[(1-phenylpyrrolidin-3-yl)amino]pyridine-3-carboxylate
CID 133470577
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
5-acetyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 7035290
[(2R)-1-hydrazinyl-1-oxopropan-2-yl] 2-(4-phenylpiperazin-1-yl)acetate
CID 99906797

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The IUPAC name of propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate (CID 7037115) is propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate is CC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccccc2)CC1.
What is the InChIKey of propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
The InChIKey is RDWNZOBYASNADY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O2/c1-15(2)24-19(23)17-9-6-10-20-18(17)22-13-11-21(12-14-22)16-7-4-3-5-8-16/h3-10,15H,11-14H2,1-2H3/p+1.
What are the key properties of propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate?
propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7037115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).