5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid

C22H33NO3 — CID 172793275

IUPAC5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(CC(C)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O
InChIInChI=1S/C22H33NO3/c1-3-18(22(25)26)13-15(2)12-16-4-8-19(9-5-16)21(24)20-10-6-17(14-23)7-11-20/h4-5,8-9,15,17-18,20H,3,6-7,10-14,23H2,1-2H3,(H,25,26)
InChIKeyPWAAJGPPEXIBLP-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.31
Rot. Bonds9

About 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid

5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid (PubChem CID 172793275) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid
PubChem CID172793275
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid
SMILESCCC(CC(C)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O
InChIInChI=1S/C22H33NO3/c1-3-18(22(25)26)13-15(2)12-16-4-8-19(9-5-16)21(24)20-10-6-17(14-23)7-11-20/h4-5,8-9,15,17-18,20H,3,6-7,10-14,23H2,1-2H3,(H,25,26)
InChIKeyPWAAJGPPEXIBLP-UHFFFAOYSA-N
XLogP4.31
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid?
The IUPAC name of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid (CID 172793275) is 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid.
What is the SMILES notation for 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid?
The canonical SMILES for 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid is CCC(CC(C)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O.
What is the InChIKey of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid?
The InChIKey is PWAAJGPPEXIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-18(22(25)26)13-15(2)12-16-4-8-19(9-5-16)21(24)20-10-6-17(14-23)7-11-20/h4-5,8-9,15,17-18,20H,3,6-7,10-14,23H2,1-2H3,(H,25,26).
What are the key properties of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid?
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid has a molecular weight of 359.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid is sourced from PubChem (CID 172793275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).