2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C26H32N2O5 — CID 177026753

IUPAC2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)C(=O)Nc1ccc(Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)cc1
InChIInChI=1S/C26H32N2O5/c1-3-17(4-2)24(29)27-18-9-13-20(14-10-18)33-21-15-11-19(12-16-21)28-25(30)22-7-5-6-8-23(22)26(31)32/h9-17,22-23H,3-8H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyIZGVUQAVFBYVTJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.68
Rot. Bonds9

About 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 177026753) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID177026753
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC)C(=O)Nc1ccc(Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)cc1
InChIInChI=1S/C26H32N2O5/c1-3-17(4-2)24(29)27-18-9-13-20(14-10-18)33-21-15-11-19(12-16-21)28-25(30)22-7-5-6-8-23(22)26(31)32/h9-17,22-23H,3-8H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
InChIKeyIZGVUQAVFBYVTJ-UHFFFAOYSA-N
XLogP5.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
cis-(1R,2S)-2-[[4-[4-(cyclohexanecarbonylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid;formic acid
CID 177026802
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
2-[[4-[4-(2-methoxyethyl)phenoxy]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976039
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 177026753) is 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCC(CC)C(=O)Nc1ccc(Oc2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is IZGVUQAVFBYVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-3-17(4-2)24(29)27-18-9-13-20(14-10-18)33-21-15-11-19(12-16-21)28-25(30)22-7-5-6-8-23(22)26(31)32/h9-17,22-23H,3-8H2,1-2H3,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177026753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).