1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

C23H30N2O4 — CID 4242263

IUPAC1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc(N(C)C)cc2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C23H30N2O4/c1-24(2)18-7-5-16(6-8-18)22(25-13-11-17(12-14-25)23(26)27)20-15-19(28-3)9-10-21(20)29-4/h5-10,15,17,22H,11-14H2,1-4H3,(H,26,27)
InChIKeyIMFDWDZDMGMNLX-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.66
Rot. Bonds7

About 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 4242263) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID4242263
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc(N(C)C)cc2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C23H30N2O4/c1-24(2)18-7-5-16(6-8-18)22(25-13-11-17(12-14-25)23(26)27)20-15-19(28-3)9-10-21(20)29-4/h5-10,15,17,22H,11-14H2,1-4H3,(H,26,27)
InChIKeyIMFDWDZDMGMNLX-UHFFFAOYSA-N
XLogP3.66
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.66
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-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
CID 5030210
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid (CID 4242263) is 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is COc1ccc(OC)c(C(c2ccc(N(C)C)cc2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is IMFDWDZDMGMNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24(2)18-7-5-16(6-8-18)22(25-13-11-17(12-14-25)23(26)27)20-15-19(28-3)9-10-21(20)29-4/h5-10,15,17,22H,11-14H2,1-4H3,(H,26,27).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4242263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).