5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid

C19H28N2O4 — CID 122122348

IUPAC5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCCOCCc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-15-12-17(18(22)23)14-21(13-15)19(24)20-9-5-10-25-11-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)(H,22,23)
InChIKeyBCMLNELJXMNPEL-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.39
Rot. Bonds8

About 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122348) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122348
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCCOCCc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-15-12-17(18(22)23)14-21(13-15)19(24)20-9-5-10-25-11-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)(H,22,23)
InChIKeyBCMLNELJXMNPEL-UHFFFAOYSA-N
XLogP2.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-(4-ethoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122316
(1S,6S)-9-methyl-N-[3-(2-phenylethoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124776899
4-N,4-N-dimethyl-1-N-[3-(2-phenylethoxy)propyl]piperidine-1,4-dicarboxamide
CID 87036562
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
1-[3-(2-fluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123692
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341
1-(4-methoxybutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122197
5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
N',3,5-trimethyl-N-[4-(2-phenylethoxy)butyl]piperidine-1-carboximidamide
CID 111153799

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid (CID 122122348) is 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCCOCCc2ccccc2)C1.
What is the InChIKey of 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is BCMLNELJXMNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-15-12-17(18(22)23)14-21(13-15)19(24)20-9-5-10-25-11-8-16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).