1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C24H32N2O4 — CID 5228885

IUPAC1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C24H32N2O4/c1-5-30-21-13-10-18(15-22(21)29-4)23(17-8-11-20(12-9-17)25(2)3)26-14-6-7-19(16-26)24(27)28/h8-13,15,19,23H,5-7,14,16H2,1-4H3,(H,27,28)
InChIKeyQMXMIWUTFHSWMV-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.05
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5228885) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5228885
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C24H32N2O4/c1-5-30-21-13-10-18(15-22(21)29-4)23(17-8-11-20(12-9-17)25(2)3)26-14-6-7-19(16-26)24(27)28/h8-13,15,19,23H,5-7,14,16H2,1-4H3,(H,27,28)
InChIKeyQMXMIWUTFHSWMV-UHFFFAOYSA-N
XLogP4.05
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4279687
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402822
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5228885) is 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QMXMIWUTFHSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-30-21-13-10-18(15-22(21)29-4)23(17-8-11-20(12-9-17)25(2)3)26-14-6-7-19(16-26)24(27)28/h8-13,15,19,23H,5-7,14,16H2,1-4H3,(H,27,28).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).