ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate

C17H24N2O4 — CID 113133297

IUPACethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
SMILESCCCNC(=O)CCN(C(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H24N2O4/c1-4-11-18-16(21)10-12-19(13(3)20)15-8-6-14(7-9-15)17(22)23-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyBIWZGGBPETYNQQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.13
Rot. Bonds8

About ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate

ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate (PubChem CID 113133297) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
PubChem CID113133297
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
SMILESCCCNC(=O)CCN(C(C)=O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C17H24N2O4/c1-4-11-18-16(21)10-12-19(13(3)20)15-8-6-14(7-9-15)17(22)23-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,18,21)
InChIKeyBIWZGGBPETYNQQ-UHFFFAOYSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
methyl 4-[acetyl-[2-(butanoylamino)ethyl]amino]benzoate
CID 113062014
ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
CID 113133307
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
ethyl 4-[acetyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]benzoate
CID 113178795
ethyl N-[2-(N,4-diacetylanilino)ethyl]carbamate
CID 113061688
3-[4-ethoxycarbonyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 95533641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate (CID 113133297) is ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate is CCCNC(=O)CCN(C(C)=O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate?
The InChIKey is BIWZGGBPETYNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-11-18-16(21)10-12-19(13(3)20)15-8-6-14(7-9-15)17(22)23-5-2/h6-9H,4-5,10-12H2,1-3H3,(H,18,21).
What are the key properties of ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate?
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate has a molecular weight of 320.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate is sourced from PubChem (CID 113133297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).