diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate

C22H28N3O5+ — CID 7084952

IUPACdiethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OCC)[nH+]1
InChIInChI=1S/C22H27N3O5/c1-4-29-21(26)19-14-17(15-20(23-19)22(27)30-5-2)25-12-10-24(11-13-25)16-6-8-18(28-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1
InChIKeyWEVMEWOLWGVCDY-UHFFFAOYSA-O
MW414.48 g/mol
LogP2.19
Rot. Bonds7

About diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate

diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate (PubChem CID 7084952) has the molecular formula C22H28N3O5+ and a molecular weight of 414.48 g/mol. Its IUPAC name is diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate
PubChem CID7084952
Molecular FormulaC22H28N3O5+
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namediethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OCC)[nH+]1
InChIInChI=1S/C22H27N3O5/c1-4-29-21(26)19-14-17(15-20(23-19)22(27)30-5-2)25-12-10-24(11-13-25)16-6-8-18(28-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1
InChIKeyWEVMEWOLWGVCDY-UHFFFAOYSA-O
XLogP2.19
TPSA82.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]furan-3-carboxylate
CID 18083540
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 3-methoxy-5-morpholin-4-ylbenzoate
CID 69175826
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
CID 3153448
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate
CID 139893198
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
5-[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-5-oxopentanoic acid
CID 71489057

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate (CID 7084952) is diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate is CCOC(=O)c1cc(N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OCC)[nH+]1.
What is the InChIKey of diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate?
The InChIKey is WEVMEWOLWGVCDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O5/c1-4-29-21(26)19-14-17(15-20(23-19)22(27)30-5-2)25-12-10-24(11-13-25)16-6-8-18(28-3)9-7-16/h6-9,14-15H,4-5,10-13H2,1-3H3/p+1.
What are the key properties of diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate?
diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-2,6-dicarboxylate is sourced from PubChem (CID 7084952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).