2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid

C26H32N2O5 — CID 71769431

IUPAC2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid
SMILESCCOc1ccc(C(=O)NCCC(=O)Nc2ccc(C3CCC(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-33-23-13-9-21(10-14-23)26(32)27-16-15-24(29)28-22-11-7-20(8-12-22)19-5-3-18(4-6-19)17-25(30)31/h7-14,18-19H,2-6,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyLAUJJMJFRJSSRD-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.59
Rot. Bonds10

About 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid

2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid (PubChem CID 71769431) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid
PubChem CID71769431
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid
SMILESCCOc1ccc(C(=O)NCCC(=O)Nc2ccc(C3CCC(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-33-23-13-9-21(10-14-23)26(32)27-16-15-24(29)28-22-11-7-20(8-12-22)19-5-3-18(4-6-19)17-25(30)31/h7-14,18-19H,2-6,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyLAUJJMJFRJSSRD-UHFFFAOYSA-N
XLogP4.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid (CID 71769431) is 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid is CCOc1ccc(C(=O)NCCC(=O)Nc2ccc(C3CCC(CC(=O)O)CC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid?
The InChIKey is LAUJJMJFRJSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-33-23-13-9-21(10-14-23)26(32)27-16-15-24(29)28-22-11-7-20(8-12-22)19-5-3-18(4-6-19)17-25(30)31/h7-14,18-19H,2-6,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[(4-ethoxybenzoyl)amino]propanoylamino]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71769431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).