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

C33H41N3O4 — CID 16737665

IUPACtert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C33H41N3O4/c1-33(2,3)40-31(37)28-15-10-16-29(25-28)34-32(38)36(20-19-35-21-23-39-24-22-35)18-17-30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,25,30H,17-24H2,1-3H3,(H,34,38)
InChIKeyYHBDWHMQFIOYAL-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.03
Rot. Bonds10

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

tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 16737665) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID16737665
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nametert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C33H41N3O4/c1-33(2,3)40-31(37)28-15-10-16-29(25-28)34-32(38)36(20-19-35-21-23-39-24-22-35)18-17-30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,25,30H,17-24H2,1-3H3,(H,34,38)
InChIKeyYHBDWHMQFIOYAL-UHFFFAOYSA-N
XLogP6.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 16737665) is tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is YHBDWHMQFIOYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-33(2,3)40-31(37)28-15-10-16-29(25-28)34-32(38)36(20-19-35-21-23-39-24-22-35)18-17-30(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,25,30H,17-24H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 543.71 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 16737665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).