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

C22H28N2O3 — CID 4279687

IUPAC1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-23(2)19-10-6-16(7-11-19)21(17-8-12-20(27-3)13-9-17)24-14-4-5-18(15-24)22(25)26/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,26)
InChIKeyVUZVNPHNHYLFKK-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.65
Rot. Bonds6

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

1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4279687) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4279687
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-23(2)19-10-6-16(7-11-19)21(17-8-12-20(27-3)13-9-17)24-14-4-5-18(15-24)22(25)26/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,26)
InChIKeyVUZVNPHNHYLFKK-UHFFFAOYSA-N
XLogP3.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.65
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)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(4-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3921814
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[[4-(dimethylamino)phenyl]-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3559742
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3564402
1-[1-benzothiophen-3-yl-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3951188
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
(3R)-1-[(4-methoxyphenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120360
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4279687) is 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccc(N(C)C)cc2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is VUZVNPHNHYLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(2)19-10-6-16(7-11-19)21(17-8-12-20(27-3)13-9-17)24-14-4-5-18(15-24)22(25)26/h6-13,18,21H,4-5,14-15H2,1-3H3,(H,25,26).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 368.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4279687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).