1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C17H25NO4 — CID 166303450

IUPAC1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCc1cc(OC)cc(OC)c1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H25NO4/c1-4-12-8-14(21-2)9-16(22-3)15(12)11-18-7-5-6-13(10-18)17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeySADMLECTSUXLQE-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.56
Rot. Bonds6

About 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 166303450) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID166303450
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCc1cc(OC)cc(OC)c1CN1CCCC(C(=O)O)C1
InChIInChI=1S/C17H25NO4/c1-4-12-8-14(21-2)9-16(22-3)15(12)11-18-7-5-6-13(10-18)17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeySADMLECTSUXLQE-UHFFFAOYSA-N
XLogP2.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5235973
1-[(3-chloro-2-methoxy-5-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 5182680
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 166303450) is 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCc1cc(OC)cc(OC)c1CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SADMLECTSUXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-12-8-14(21-2)9-16(22-3)15(12)11-18-7-5-6-13(10-18)17(19)20/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166303450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).