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

C32H39N3O4 — CID 16737152

IUPACpropan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C32H39N3O4/c1-25(2)39-31(36)28-14-9-15-29(24-28)33-32(37)35(19-18-34-20-22-38-23-21-34)17-16-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-15,24-25,30H,16-23H2,1-2H3,(H,33,37)
InChIKeyUYPNXWQCBZHNSO-UHFFFAOYSA-N
MW529.68 g/mol
LogP5.64
Rot. Bonds11

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

propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 16737152) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID16737152
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Namepropan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C32H39N3O4/c1-25(2)39-31(36)28-14-9-15-29(24-28)33-32(37)35(19-18-34-20-22-38-23-21-34)17-16-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-15,24-25,30H,16-23H2,1-2H3,(H,33,37)
InChIKeyUYPNXWQCBZHNSO-UHFFFAOYSA-N
XLogP5.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 16737152) is propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is UYPNXWQCBZHNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-25(2)39-31(36)28-14-9-15-29(24-28)33-32(37)35(19-18-34-20-22-38-23-21-34)17-16-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-15,24-25,30H,16-23H2,1-2H3,(H,33,37).
What are the key properties of propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 529.68 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 16737152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).