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

C30H35N3O4 — CID 16738376

IUPACmethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C30H35N3O4/c1-36-29(34)26-13-8-14-27(23-26)31-30(35)33(18-17-32-19-21-37-22-20-32)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,31,35)
InChIKeyURHOGHRUMRCESI-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.86
Rot. Bonds10

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

methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 16738376) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID16738376
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Namemethyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C30H35N3O4/c1-36-29(34)26-13-8-14-27(23-26)31-30(35)33(18-17-32-19-21-37-22-20-32)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,31,35)
InChIKeyURHOGHRUMRCESI-UHFFFAOYSA-N
XLogP4.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 16738376) is methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is URHOGHRUMRCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-36-29(34)26-13-8-14-27(23-26)31-30(35)33(18-17-32-19-21-37-22-20-32)16-15-28(24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-14,23,28H,15-22H2,1H3,(H,31,35).
What are the key properties of methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 501.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 16738376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).