4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid

C22H29NO2 — CID 91009279

IUPAC4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCC1=CC=CC(C(C)(C)NC(C)(C)C2=CC=C(C(=O)O)CC=C2)=CC1
InChIInChI=1S/C22H29NO2/c1-16-8-6-10-18(14-12-16)21(2,3)23-22(4,5)19-11-7-9-17(13-15-19)20(24)25/h6-8,10-11,13-15,23H,9,12H2,1-5H3,(H,24,25)
InChIKeyNNNUVOTYYVTZHV-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.86
Rot. Bonds5

About 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid

4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid (PubChem CID 91009279) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid
PubChem CID91009279
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid
SMILESCC1=CC=CC(C(C)(C)NC(C)(C)C2=CC=C(C(=O)O)CC=C2)=CC1
InChIInChI=1S/C22H29NO2/c1-16-8-6-10-18(14-12-16)21(2,3)23-22(4,5)19-11-7-9-17(13-15-19)20(24)25/h6-8,10-11,13-15,23H,9,12H2,1-5H3,(H,24,25)
InChIKeyNNNUVOTYYVTZHV-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid with MolForge

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Related Compounds

cyclopenta-1,3-diene-1-carboxylic acid;N-hydroperoxyhydroxylamine
CID 91339514
4-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 91174535
4-carboxyoxycyclohepta-1,3,5-triene-1-carboxylic acid
CID 143286491
1,6-dimethylcycloocta-1,3,6-triene
CID 123605160
cyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 174365369
ethane;fluoromethane;1-methyl-5-propylcyclohepta-1,3,5-triene
CID 143345247
ethane;5-fluoro-1-methylcyclohepta-1,3,5-triene
CID 145198191
1-cyclopenta-1,3-dien-1-yl-2,2-dimethylpropan-1-one
CID 12861283
lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate
CID 143605940
bis(1-methylcyclopenta-1,3-diene);titanium
CID 158874137
hafnium;bis(1-methylcyclopenta-1,3-diene)
CID 175907032
cobalt;1-methylcyclopenta-1,3-diene
CID 161089151

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid (CID 91009279) is 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid is CC1=CC=CC(C(C)(C)NC(C)(C)C2=CC=C(C(=O)O)CC=C2)=CC1.
What is the InChIKey of 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid?
The InChIKey is NNNUVOTYYVTZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-16-8-6-10-18(14-12-16)21(2,3)23-22(4,5)19-11-7-9-17(13-15-19)20(24)25/h6-8,10-11,13-15,23H,9,12H2,1-5H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid?
4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid has a molecular weight of 339.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylcyclohepta-1,4,6-trien-1-yl)propan-2-ylamino]propan-2-yl]cyclohepta-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 91009279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).