3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid

C22H25NO2 — CID 14463246

IUPAC3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCC(=O)O
InChIInChI=1S/C22H25NO2/c1-23(16-14-22(24)25)15-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-11H,6,12-16H2,1H3,(H,24,25)
InChIKeyXCHMXPQUYYLBMO-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.01
Rot. Bonds6

About 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid

3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid (PubChem CID 14463246) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid
PubChem CID14463246
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid
SMILESCN(CCC=C1c2ccccc2CCc2ccccc21)CCC(=O)O
InChIInChI=1S/C22H25NO2/c1-23(16-14-22(24)25)15-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-11H,6,12-16H2,1H3,(H,24,25)
InChIKeyXCHMXPQUYYLBMO-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid with MolForge

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Related Compounds

1-(4,4-Diphenyl-3-buten-1-yl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
CID 134985
ReN 1869
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CID 15355217
1-[(3S)-spiro[cyclopentane-3,9'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-1-yl]azetidine-3-carboxylic acid
CID 49836633
(3R)-1-[(E)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53318777
(3R)-1-[(E)-4-(2-ethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53319971
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
(3R)-1-[(Z)-4-(2-ethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53325278
1-[3-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 9998698
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CID 69101369
5-Benzhydrylidene-1-methyl-2,6-dihydropyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid (CID 14463246) is 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid is CN(CCC=C1c2ccccc2CCc2ccccc21)CCC(=O)O.
What is the InChIKey of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid?
The InChIKey is XCHMXPQUYYLBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-23(16-14-22(24)25)15-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-11H,6,12-16H2,1H3,(H,24,25).
What are the key properties of 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid?
3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid has a molecular weight of 335.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]propanoic acid is sourced from PubChem (CID 14463246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).