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

C36H39N3O4 — CID 16737311

IUPACbenzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCc1ccccc1)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C36H39N3O4/c40-35(43-28-29-11-4-1-5-12-29)32-17-10-18-33(27-32)37-36(41)39(22-21-38-23-25-42-26-24-38)20-19-34(30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-18,27,34H,19-26,28H2,(H,37,41)
InChIKeyXTTDEDUWWIJQHC-UHFFFAOYSA-N
MW577.73 g/mol
LogP6.43
Rot. Bonds12

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

benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (PubChem CID 16737311) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
PubChem CID16737311
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC Namebenzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
SMILESO=C(OCc1ccccc1)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1
InChIInChI=1S/C36H39N3O4/c40-35(43-28-29-11-4-1-5-12-29)32-17-10-18-33(27-32)37-36(41)39(22-21-38-23-25-42-26-24-38)20-19-34(30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-18,27,34H,19-26,28H2,(H,37,41)
InChIKeyXTTDEDUWWIJQHC-UHFFFAOYSA-N
XLogP6.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Morpholin-4-ylethyl 3-[[1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
CID 10604664
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
1-(3,3-Diphenylpropyl)-3-[3-(furan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16735045
1-(3,3-Diphenylpropyl)-3-(3-methoxymethylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737131
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152
Tert-butyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16737665
Methyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 16738376
Methyl 3-[[3,3-diphenylpropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]amino]benzoate
CID 24852863
methyl 3-(3-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)ureido)benzoate
CID 44427016
4,4,5,5,5-Pentafluoropentyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938036
3,3-Dimethylbutan-2-yl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate
CID 58938083

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The IUPAC name of benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate (CID 16737311) is benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate.
What is the SMILES notation for benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The canonical SMILES for benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is O=C(OCc1ccccc1)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1.
What is the InChIKey of benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
The InChIKey is XTTDEDUWWIJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4/c40-35(43-28-29-11-4-1-5-12-29)32-17-10-18-33(27-32)37-36(41)39(22-21-38-23-25-42-26-24-38)20-19-34(30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-18,27,34H,19-26,28H2,(H,37,41).
What are the key properties of benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate?
benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate has a molecular weight of 577.73 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate is sourced from PubChem (CID 16737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).