5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid

C24H32N2O3 — CID 167753977

IUPAC5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCN(C)C1CC(C(=O)O)CN(Cc2cccc(OCCCc3ccccc3)c2)C1
InChIInChI=1S/C24H32N2O3/c1-25(2)22-15-21(24(27)28)17-26(18-22)16-20-10-6-12-23(14-20)29-13-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,14,21-22H,7,11,13,15-18H2,1-2H3,(H,27,28)
InChIKeyWRVZUICTGAFHIA-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.53
Rot. Bonds9

About 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid

5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 167753977) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID167753977
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCN(C)C1CC(C(=O)O)CN(Cc2cccc(OCCCc3ccccc3)c2)C1
InChIInChI=1S/C24H32N2O3/c1-25(2)22-15-21(24(27)28)17-26(18-22)16-20-10-6-12-23(14-20)29-13-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,14,21-22H,7,11,13,15-18H2,1-2H3,(H,27,28)
InChIKeyWRVZUICTGAFHIA-UHFFFAOYSA-N
XLogP3.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122042847
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125440
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 66854292
1-[[1-methyl-6-(5-phenylpentoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 66852595
1-[[3-methyl-6-(4-phenylbutoxy)-1-benzofuran-2-yl]methyl]azetidine-3-carboxylic acid
CID 23121599
5-methyl-1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121400
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid (CID 167753977) is 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid is CN(C)C1CC(C(=O)O)CN(Cc2cccc(OCCCc3ccccc3)c2)C1.
What is the InChIKey of 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is WRVZUICTGAFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-25(2)22-15-21(24(27)28)17-26(18-22)16-20-10-6-12-23(14-20)29-13-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,14,21-22H,7,11,13,15-18H2,1-2H3,(H,27,28).
What are the key properties of 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid?
5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1-[[3-(3-phenylpropoxy)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167753977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).