ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate

C20H28N2O4 — CID 113133307

IUPACethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)NC2CCCCC2)C(C)=O)cc1
InChIInChI=1S/C20H28N2O4/c1-3-26-20(25)16-9-11-18(12-10-16)22(15(2)23)14-13-19(24)21-17-7-5-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,21,24)
InChIKeySQZUSTAAGVGQDE-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.06
Rot. Bonds7

About ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate

ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate (PubChem CID 113133307) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
PubChem CID113133307
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)NC2CCCCC2)C(C)=O)cc1
InChIInChI=1S/C20H28N2O4/c1-3-26-20(25)16-9-11-18(12-10-16)22(15(2)23)14-13-19(24)21-17-7-5-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,21,24)
InChIKeySQZUSTAAGVGQDE-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetylanilino)-N-cyclohexylpropanamide
CID 113123341
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 113125386
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
ethyl 4-[3-(N-acetyl-4-fluoroanilino)propanoylamino]piperidine-1-carboxylate
CID 113126879
3-(N-acetyl-3,4-dichloroanilino)-N-cyclohexylpropanamide
CID 113133736
ethyl 4-[3-(N-acetylanilino)propanoylamino]piperidine-1-carboxylate
CID 113123393
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
2-(N-acetyl-4-ethylanilino)-N-cycloheptylacetamide
CID 113169281
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
3-(4-acetamido-N-acetylanilino)-N-cyclopropylpropanamide
CID 113131068
ethyl 4-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113063225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate (CID 113133307) is ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)NC2CCCCC2)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is SQZUSTAAGVGQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-26-20(25)16-9-11-18(12-10-16)22(15(2)23)14-13-19(24)21-17-7-5-4-6-8-17/h9-12,17H,3-8,13-14H2,1-2H3,(H,21,24).
What are the key properties of ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate?
ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113133307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).