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

C23H30N2O3 — CID 4539521

IUPAC1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(N(C)C)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H30N2O3/c1-4-28-21-8-6-5-7-20(21)22(17-9-11-19(12-10-17)24(2)3)25-15-13-18(14-16-25)23(26)27/h5-12,18,22H,4,13-16H2,1-3H3,(H,26,27)
InChIKeyGTJMYYILIXEEFT-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.04
Rot. Bonds7

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

1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4539521) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4539521
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(N(C)C)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C23H30N2O3/c1-4-28-21-8-6-5-7-20(21)22(17-9-11-19(12-10-17)24(2)3)25-15-13-18(14-16-25)23(26)27/h5-12,18,22H,4,13-16H2,1-3H3,(H,26,27)
InChIKeyGTJMYYILIXEEFT-UHFFFAOYSA-N
XLogP4.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.04
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-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5038797
1-[(4-methylphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4034310
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(4-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3526557
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3477313
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4539521) is 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccccc1C(c1ccc(N(C)C)cc1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GTJMYYILIXEEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-4-28-21-8-6-5-7-20(21)22(17-9-11-19(12-10-17)24(2)3)25-15-13-18(14-16-25)23(26)27/h5-12,18,22H,4,13-16H2,1-3H3,(H,26,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4539521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).