ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate

C21H31N3O4 — CID 113125386

IUPACethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN(C(C)=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-4-17-6-8-19(9-7-17)24(16(3)25)15-12-20(26)22-18-10-13-23(14-11-18)21(27)28-5-2/h6-9,18H,4-5,10-15H2,1-3H3,(H,22,26)
InChIKeySMPAERJTGVNQEA-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.73
Rot. Bonds7

About ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate (PubChem CID 113125386) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate
PubChem CID113125386
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCN(C(C)=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C21H31N3O4/c1-4-17-6-8-19(9-7-17)24(16(3)25)15-12-20(26)22-18-10-13-23(14-11-18)21(27)28-5-2/h6-9,18H,4-5,10-15H2,1-3H3,(H,22,26)
InChIKeySMPAERJTGVNQEA-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(N-acetyl-4-fluoroanilino)propanoylamino]piperidine-1-carboxylate
CID 113126879
ethyl 4-[3-(N-acetylanilino)propanoylamino]piperidine-1-carboxylate
CID 113123393
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoyl]piperazine-1-carboxylate
CID 113125387
ethyl 4-[3-(N-acetyl-2-methylanilino)propanoylamino]piperidine-1-carboxylate
CID 113123590
ethyl 4-[[2-(N-acetylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113167125
ethyl 4-[acetyl-[3-(cyclohexylamino)-3-oxopropyl]amino]benzoate
CID 113133307
ethyl 4-[[2-(N-acetyl-3,4-dimethylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113168296
ethyl 4-[3-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]propanoylamino]piperidine-1-carboxylate
CID 113135711
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122175
ethyl 4-[3-[4-(dimethylamino)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028878
2-(N-acetyl-4-ethylanilino)-N-cycloheptylacetamide
CID 113169281

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate (CID 113125386) is ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCN(C(C)=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate?
The InChIKey is SMPAERJTGVNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-17-6-8-19(9-7-17)24(16(3)25)15-12-20(26)22-18-10-13-23(14-11-18)21(27)28-5-2/h6-9,18H,4-5,10-15H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 113125386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).