[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate

C19H21N3O4 — CID 108929458

IUPAC[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C19H21N3O4/c1-13(23)26-17-5-2-4-15(12-17)19(25)22-11-3-10-21-18(24)14-6-8-16(20)9-7-14/h2,4-9,12H,3,10-11,20H2,1H3,(H,21,24)(H,22,25)
InChIKeyKWZCAFTZPOCELQ-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.74
Rot. Bonds7

About [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate

[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate (PubChem CID 108929458) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
PubChem CID108929458
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C19H21N3O4/c1-13(23)26-17-5-2-4-15(12-17)19(25)22-11-3-10-21-18(24)14-6-8-16(20)9-7-14/h2,4-9,12H,3,10-11,20H2,1H3,(H,21,24)(H,22,25)
InChIKeyKWZCAFTZPOCELQ-UHFFFAOYSA-N
XLogP1.74
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-[3-[3-(2-chlorophenyl)propanoylamino]propylcarbamoyl]phenyl] acetate
CID 108929475
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
CID 108929501
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate (CID 108929458) is [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCCNC(=O)c2ccc(N)cc2)c1.
What is the InChIKey of [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate?
The InChIKey is KWZCAFTZPOCELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-13(23)26-17-5-2-4-15(12-17)19(25)22-11-3-10-21-18(24)14-6-8-16(20)9-7-14/h2,4-9,12H,3,10-11,20H2,1H3,(H,21,24)(H,22,25).
What are the key properties of [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate?
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate has a molecular weight of 355.39 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).