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

C21H31NO3 — CID 175091315

IUPAC5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
SMILESCCC(CCCc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-17(21(24)25)5-3-4-15-6-10-18(11-7-15)20(23)19-12-8-16(14-22)9-13-19/h6-7,10-11,16-17,19H,2-5,8-9,12-14,22H2,1H3,(H,24,25)
InChIKeyQRMBOIQMFYGBJF-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.07
Rot. Bonds9

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

5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid (PubChem CID 175091315) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
PubChem CID175091315
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
SMILESCCC(CCCc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-17(21(24)25)5-3-4-15-6-10-18(11-7-15)20(23)19-12-8-16(14-22)9-13-19/h6-7,10-11,16-17,19H,2-5,8-9,12-14,22H2,1H3,(H,24,25)
InChIKeyQRMBOIQMFYGBJF-UHFFFAOYSA-N
XLogP4.07
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.07
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-ethylpentanoic acid?
The IUPAC name of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid (CID 175091315) is 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid.
What is the SMILES notation for 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid?
The canonical SMILES for 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid is CCC(CCCc1ccc(C(=O)C2CCC(CN)CC2)cc1)C(=O)O.
What is the InChIKey of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid?
The InChIKey is QRMBOIQMFYGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-17(21(24)25)5-3-4-15-6-10-18(11-7-15)20(23)19-12-8-16(14-22)9-13-19/h6-7,10-11,16-17,19H,2-5,8-9,12-14,22H2,1H3,(H,24,25).
What are the key properties of 5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid?
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.07, 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-ethylpentanoic acid is sourced from PubChem (CID 175091315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).