3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid

C29H33N3O5 — CID 66845772

IUPAC3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1O
InChIInChI=1S/C29H33N3O5/c33-27-25(28(34)35)12-7-13-26(27)30-29(36)32(17-16-31-18-20-37-21-19-31)15-14-24(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,24,33H,14-21H2,(H,30,36)(H,34,35)
InChIKeyKIEVZWXHEWZWTE-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.48
Rot. Bonds10

About 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid

3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid (PubChem CID 66845772) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid
PubChem CID66845772
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1O
InChIInChI=1S/C29H33N3O5/c33-27-25(28(34)35)12-7-13-26(27)30-29(36)32(17-16-31-18-20-37-21-19-31)15-14-24(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,24,33H,14-21H2,(H,30,36)(H,34,35)
InChIKeyKIEVZWXHEWZWTE-UHFFFAOYSA-N
XLogP4.48
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)urea
CID 16735041
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-(6-phenyl-2-pyridinyl)urea
CID 72725152
1-(3,3-diphenylpropyl)-3-(3-methylsulfinylphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 16737306
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 59499345
3-(5-cyano-4-phenyl-1,3-thiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 72725272
3-(4-chloro-1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 11955189
1-(3,3-diphenylpropyl)-3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 16736322
methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
1-(3,3-diphenylpropyl)-3-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-1-(2-morpholin-4-ylethyl)urea;dihydrochloride
CID 11955289
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 58938069
3-[4-chloro-3-(3H-pyrrol-4-yl)phenyl]-1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)urea
CID 70946556
1-(2-morpholin-4-ylethyl)-3-(4-phenyl-1,3-thiazol-2-yl)-1-(3-phenyl-3-thiophen-2-ylpropyl)urea
CID 59499346

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid (CID 66845772) is 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)c1O.
What is the InChIKey of 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is KIEVZWXHEWZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-27-25(28(34)35)12-7-13-26(27)30-29(36)32(17-16-31-18-20-37-21-19-31)15-14-24(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,24,33H,14-21H2,(H,30,36)(H,34,35).
What are the key properties of 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid?
3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 503.60 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66845772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).