ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C23H31N2O4+ — CID 8772893

IUPACethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)CC1
InChIInChI=1S/C23H30N2O4/c1-4-29-23(27)18-9-11-25(12-10-18)16-22(26)24(2)15-17-5-6-20-14-21(28-3)8-7-19(20)13-17/h5-8,13-14,18H,4,9-12,15-16H2,1-3H3/p+1
InChIKeyGDSBUDFJIBWFIK-UHFFFAOYSA-O
MW399.51 g/mol
LogP1.66
Rot. Bonds7

About ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772893) has the molecular formula C23H31N2O4+ and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8772893
Molecular FormulaC23H31N2O4+
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Nameethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)CC1
InChIInChI=1S/C23H30N2O4/c1-4-29-23(27)18-9-11-25(12-10-18)16-22(26)24(2)15-17-5-6-20-14-21(28-3)8-7-19(20)13-17/h5-8,13-14,18H,4,9-12,15-16H2,1-3H3/p+1
InChIKeyGDSBUDFJIBWFIK-UHFFFAOYSA-O
XLogP1.66
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8772894
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8623105
2-hydroxy-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 115140024
1-O-tert-butyl 4-O-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 35214187
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)acetamide
CID 8557880
1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907657
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
(3R)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidine-3-carboxamide
CID 8544301
2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 26042498
N-[(4-ethoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8587240

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8772893) is ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)CC1.
What is the InChIKey of ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is GDSBUDFJIBWFIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O4/c1-4-29-23(27)18-9-11-25(12-10-18)16-22(26)24(2)15-17-5-6-20-14-21(28-3)8-7-19(20)13-17/h5-8,13-14,18H,4,9-12,15-16H2,1-3H3/p+1.
What are the key properties of ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).