1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid

C17H26N2O3 — CID 84754139

IUPAC1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(CN(C)C)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H26N2O3/c1-4-22-16-10-13(11-18(2)3)7-8-15(16)19-9-5-6-14(12-19)17(20)21/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,21)
InChIKeyZKGXHVLHIZTTEY-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid

1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid (PubChem CID 84754139) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid
PubChem CID84754139
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid
SMILESCCOc1cc(CN(C)C)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H26N2O3/c1-4-22-16-10-13(11-18(2)3)7-8-15(16)19-9-5-6-14(12-19)17(20)21/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,21)
InChIKeyZKGXHVLHIZTTEY-UHFFFAOYSA-N
XLogP2.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperidine-4-carboxylic acid
CID 84754136
1-[2-(3-chloro-4-ethoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 84613825
1-[3-(3-ethoxy-4-methoxyphenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122002866
3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
CID 84754666
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
2-[[3-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]methylamino]acetic acid
CID 84749928
(3S)-1-(3-ethoxyquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 97177724
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid (CID 84754139) is 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid is CCOc1cc(CN(C)C)ccc1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid?
The InChIKey is ZKGXHVLHIZTTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-22-16-10-13(11-18(2)3)7-8-15(16)19-9-5-6-14(12-19)17(20)21/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid?
1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-2-ethoxyphenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 84754139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).