2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

C31H37N3O5 — CID 58938101

IUPAC2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C31H37N3O5/c35-20-23-39-30(36)27-12-7-13-28(24-27)32-31(37)34(17-16-33-18-21-38-22-19-33)15-14-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,24,29,35H,14-23H2,(H,32,37)
InChIKeyARHAZJRORQUNEU-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.22
Rot. Bonds12

About 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate

2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 58938101) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID58938101
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C31H37N3O5/c35-20-23-39-30(36)27-12-7-13-28(24-27)32-31(37)34(17-16-33-18-21-38-22-19-33)15-14-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,24,29,35H,14-23H2,(H,32,37)
InChIKeyARHAZJRORQUNEU-UHFFFAOYSA-N
XLogP4.22
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 58938101) is 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is O=C(OCCO)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is ARHAZJRORQUNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c35-20-23-39-30(36)27-12-7-13-28(24-27)32-31(37)34(17-16-33-18-21-38-22-19-33)15-14-29(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-13,24,29,35H,14-23H2,(H,32,37).
What are the key properties of 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 531.65 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 58938101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).