2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane

C24H38N2O4 — CID 143231184

IUPAC2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane
SMILESCC.CC1CC2CC(C)CC(NC(=O)Nc3ccc(OC(C)(C)C(=O)O)cc3)(C1)C2
InChIInChI=1S/C22H32N2O4.C2H6/c1-14-9-16-10-15(2)12-22(11-14,13-16)24-20(27)23-17-5-7-18(8-6-17)28-21(3,4)19(25)26;1-2/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)(H2,23,24,27);1-2H3
InChIKeyVLDSIXIIELGRJM-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.68
Rot. Bonds5

About 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane

2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane (PubChem CID 143231184) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane.

Molecular Properties

Compound Name2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane
PubChem CID143231184
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane
SMILESCC.CC1CC2CC(C)CC(NC(=O)Nc3ccc(OC(C)(C)C(=O)O)cc3)(C1)C2
InChIInChI=1S/C22H32N2O4.C2H6/c1-14-9-16-10-15(2)12-22(11-14,13-16)24-20(27)23-17-5-7-18(8-6-17)28-21(3,4)19(25)26;1-2/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)(H2,23,24,27);1-2H3
InChIKeyVLDSIXIIELGRJM-UHFFFAOYSA-N
XLogP5.68
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane?
The IUPAC name of 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane (CID 143231184) is 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane.
What is the SMILES notation for 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane?
The canonical SMILES for 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane is CC.CC1CC2CC(C)CC(NC(=O)Nc3ccc(OC(C)(C)C(=O)O)cc3)(C1)C2.
What is the InChIKey of 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane?
The InChIKey is VLDSIXIIELGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4.C2H6/c1-14-9-16-10-15(2)12-22(11-14,13-16)24-20(27)23-17-5-7-18(8-6-17)28-21(3,4)19(25)26;1-2/h5-8,14-16H,9-13H2,1-4H3,(H,25,26)(H2,23,24,27);1-2H3.
What are the key properties of 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane?
2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane has a molecular weight of 418.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)carbamoylamino]phenoxy]-2-methylpropanoic acid;ethane is sourced from PubChem (CID 143231184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).