1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid

C22H26N2O4 — CID 3488145

IUPAC1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-23(2)17-9-6-15(7-10-17)21(24-12-4-3-5-18(24)22(25)26)16-8-11-19-20(13-16)28-14-27-19/h6-11,13,18,21H,3-5,12,14H2,1-2H3,(H,25,26)
InChIKeyFSGGCMSNUVNXGF-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.51
Rot. Bonds5

About 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid

1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3488145) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3488145
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C22H26N2O4/c1-23(2)17-9-6-15(7-10-17)21(24-12-4-3-5-18(24)22(25)26)16-8-11-19-20(13-16)28-14-27-19/h6-11,13,18,21H,3-5,12,14H2,1-2H3,(H,25,26)
InChIKeyFSGGCMSNUVNXGF-UHFFFAOYSA-N
XLogP3.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.51
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-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl(thiophen-3-yl)methyl]piperidine-2-carboxylic acid
CID 4527685
1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[[4-(dimethylamino)phenyl]-(3-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3923945
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3902129
1-[1,3-benzodioxol-5-yl(1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5144990
1-[1-[4-(dimethylamino)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 65056078
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402822

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (CID 3488145) is 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid is CN(C)c1ccc(C(c2ccc3c(c2)OCO3)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is FSGGCMSNUVNXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-23(2)17-9-6-15(7-10-17)21(24-12-4-3-5-18(24)22(25)26)16-8-11-19-20(13-16)28-14-27-19/h6-11,13,18,21H,3-5,12,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3488145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).