[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

C26H26N2O5 — CID 108928840

IUPAC[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccccc1CCC(=O)NCc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C26H26N2O5/c1-18(29)33-22-11-7-10-20(16-22)26(31)28-23-12-5-3-9-21(23)17-27-25(30)15-14-19-8-4-6-13-24(19)32-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyYUCADXYHFSCSGD-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.12
Rot. Bonds9

About [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928840) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928840
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCOc1ccccc1CCC(=O)NCc1ccccc1NC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C26H26N2O5/c1-18(29)33-22-11-7-10-20(16-22)26(31)28-23-12-5-3-9-21(23)17-27-25(30)15-14-19-8-4-6-13-24(19)32-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyYUCADXYHFSCSGD-UHFFFAOYSA-N
XLogP4.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(3,4,5-trimethoxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927978
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
N-[2-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926042
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928840) is [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is COc1ccccc1CCC(=O)NCc1ccccc1NC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is YUCADXYHFSCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-18(29)33-22-11-7-10-20(16-22)26(31)28-23-12-5-3-9-21(23)17-27-25(30)15-14-19-8-4-6-13-24(19)32-2/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 446.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).