5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid

C22H27NO3 — CID 67777924

IUPAC5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid
SMILESCCc1ccc(C(NC(=O)CCCC(=O)O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-3-16-8-12-18(13-9-16)22(19-14-10-17(4-2)11-15-19)23-20(24)6-5-7-21(25)26/h8-15,22H,3-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBAZPGFVZIUGXBA-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.27
Rot. Bonds9

About 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid

5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 67777924) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid
PubChem CID67777924
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid
SMILESCCc1ccc(C(NC(=O)CCCC(=O)O)c2ccc(CC)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-3-16-8-12-18(13-9-16)22(19-14-10-17(4-2)11-15-19)23-20(24)6-5-7-21(25)26/h8-15,22H,3-7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyBAZPGFVZIUGXBA-UHFFFAOYSA-N
XLogP4.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid (CID 67777924) is 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid is CCc1ccc(C(NC(=O)CCCC(=O)O)c2ccc(CC)cc2)cc1.
What is the InChIKey of 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is BAZPGFVZIUGXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-16-8-12-18(13-9-16)22(19-14-10-17(4-2)11-15-19)23-20(24)6-5-7-21(25)26/h8-15,22H,3-7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid?
5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-ethylphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67777924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).