1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid

C20H31NO4 — CID 122125528

IUPAC1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C)CC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C20H31NO4/c1-4-6-9-25-18-8-7-16(11-19(18)24-5-2)13-21-12-15(3)10-17(14-21)20(22)23/h7-8,11,15,17H,4-6,9-10,12-14H2,1-3H3,(H,22,23)
InChIKeyKWIKHEZWXNQCCE-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.81
Rot. Bonds9

About 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125528) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125528
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C)CC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C20H31NO4/c1-4-6-9-25-18-8-7-16(11-19(18)24-5-2)13-21-12-15(3)10-17(14-21)20(22)23/h7-8,11,15,17H,4-6,9-10,12-14H2,1-3H3,(H,22,23)
InChIKeyKWIKHEZWXNQCCE-UHFFFAOYSA-N
XLogP3.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
(3R)-1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147348
1-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036348
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045074
1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 122046862
1-[(4-methoxynaphthalen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125111
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125440
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
5-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122125208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125528) is 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid is CCCCOc1ccc(CN2CC(C)CC(C(=O)O)C2)cc1OCC.
What is the InChIKey of 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KWIKHEZWXNQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-6-9-25-18-8-7-16(11-19(18)24-5-2)13-21-12-15(3)10-17(14-21)20(22)23/h7-8,11,15,17H,4-6,9-10,12-14H2,1-3H3,(H,22,23).
What are the key properties of 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).