methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate

C22H26N2O4 — CID 113131252

IUPACmethyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCCCc1ccccc1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-17(25)24(20-13-7-6-12-19(20)22(27)28-2)16-14-21(26)23-15-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3,(H,23,26)
InChIKeyHEACULPDTZGQLO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.97
Rot. Bonds9

About methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate

methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate (PubChem CID 113131252) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
PubChem CID113131252
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)NCCCc1ccccc1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-17(25)24(20-13-7-6-12-19(20)22(27)28-2)16-14-21(26)23-15-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3,(H,23,26)
InChIKeyHEACULPDTZGQLO-UHFFFAOYSA-N
XLogP2.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230
methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131225
methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate
CID 113061903
methyl 2-[acetyl-[2-[(2-phenoxyacetyl)amino]ethyl]amino]benzoate
CID 113061902
methyl 2-[acetyl-[3-[benzyl(ethyl)amino]-3-oxopropyl]amino]benzoate
CID 113131236
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
methyl 2-[acetyl-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061898
methyl 2-[acetyl-[2-[[2-(3-methylphenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061916
methyl 2-[acetyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]benzoate
CID 113176078
3-[benzyl(methyl)amino]-N-(3-phenylpropyl)propanamide
CID 109020589
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate (CID 113131252) is methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate is COC(=O)c1ccccc1N(CCC(=O)NCCCc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate?
The InChIKey is HEACULPDTZGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-17(25)24(20-13-7-6-12-19(20)22(27)28-2)16-14-21(26)23-15-8-11-18-9-4-3-5-10-18/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate?
methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate is sourced from PubChem (CID 113131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).