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

C31H37N3O4 — CID 69026659

IUPACmethyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCOCC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H37N3O4/c1-37-30(35)27-14-8-15-28(24-27)32-31(36)34(18-9-17-33-20-22-38-23-21-33)19-16-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-15,24,29H,9,16-23H2,1H3,(H,32,36)
InChIKeyYVVHXAMYKKXSMW-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.25
Rot. Bonds11

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

methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate (PubChem CID 69026659) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
PubChem CID69026659
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Namemethyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N(CCCN2CCOCC2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H37N3O4/c1-37-30(35)27-14-8-15-28(24-27)32-31(36)34(18-9-17-33-20-22-38-23-21-33)19-16-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-15,24,29H,9,16-23H2,1H3,(H,32,36)
InChIKeyYVVHXAMYKKXSMW-UHFFFAOYSA-N
XLogP5.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-diphenylpropyl)-3-(3-methylsulfinylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737306
1-(3,3-diphenylpropyl)-3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16736322
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)urea
CID 16735041
methyl 2-chloro-5-[[3,3-diphenylpropyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]benzoate
CID 69029524
3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 66845772
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(6-phenyl-2-pyridinyl)urea
CID 72725152
methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
CID 69028843
3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 70946556
1-(3,3-diphenylpropyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-morpholin-4-ylethyl)urea
CID 73356416
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
CID 69026514
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 59499345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate (CID 69026659) is methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N(CCCN2CCOCC2)CCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
The InChIKey is YVVHXAMYKKXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-37-30(35)27-14-8-15-28(24-27)32-31(36)34(18-9-17-33-20-22-38-23-21-33)19-16-29(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-8,10-15,24,29H,9,16-23H2,1H3,(H,32,36).
What are the key properties of methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate?
methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate has a molecular weight of 515.65 g/mol, XLogP of 5.25, 11 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(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 69026659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).