(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate

C25H22N2O5 — CID 57216460

IUPAC(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)CCc2cccc(OC(C)=O)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5/c1-16(28)31-20-9-5-6-17(14-20)10-13-23(29)32-22-12-11-19(25(26)27)15-21(22)24(30)18-7-3-2-4-8-18/h2-9,11-12,14-15H,10,13H2,1H3,(H3,26,27)
InChIKeyYALJTNWIAWFNDJ-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.67
Rot. Bonds8

About (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate

(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate (PubChem CID 57216460) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate.

Molecular Properties

Compound Name(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate
PubChem CID57216460
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)CCc2cccc(OC(C)=O)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5/c1-16(28)31-20-9-5-6-17(14-20)10-13-23(29)32-22-12-11-19(25(26)27)15-21(22)24(30)18-7-3-2-4-8-18/h2-9,11-12,14-15H,10,13H2,1H3,(H3,26,27)
InChIKeyYALJTNWIAWFNDJ-UHFFFAOYSA-N
XLogP3.67
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-4-carbamimidoylphenyl) benzoate
CID 13106796
(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
CID 70057851
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
4-(2-phenoxybenzoyl)benzenecarboximidamide
CID 71388814
(3-acetylphenyl) 3-(3-bromophenyl)propanoate
CID 78779771
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
(2-carbamimidoylphenyl) 3-(2-aminophenyl)propanoate
CID 174602970
benzyl 3-acetyloxybenzoate
CID 11334719
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
(3-carbamoylphenyl) 3-(3-fluorophenyl)propanoate
CID 87014056
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
CID 70553751

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate?
The IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate (CID 57216460) is (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate.
What is the SMILES notation for (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate?
The canonical SMILES for (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate is [H]/N=C(\N)c1ccc(OC(=O)CCc2cccc(OC(C)=O)c2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate?
The InChIKey is YALJTNWIAWFNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16(28)31-20-9-5-6-17(14-20)10-13-23(29)32-22-12-11-19(25(26)27)15-21(22)24(30)18-7-3-2-4-8-18/h2-9,11-12,14-15H,10,13H2,1H3,(H3,26,27).
What are the key properties of (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate?
(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate has a molecular weight of 430.46 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate is sourced from PubChem (CID 57216460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).