ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate

C21H31N3O4 — CID 113056382

IUPACethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)CCc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(27)23-14-11-19(12-15-23)24(17(2)25)16-13-22-20(26)10-9-18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3,(H,22,26)
InChIKeyBFXDMOFNSUZODM-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.20
Rot. Bonds8

About ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate (PubChem CID 113056382) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
PubChem CID113056382
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCNC(=O)CCc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-21(27)23-14-11-19(12-15-23)24(17(2)25)16-13-22-20(26)10-9-18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3,(H,22,26)
InChIKeyBFXDMOFNSUZODM-UHFFFAOYSA-N
XLogP2.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]amino]piperidine-1-carboxylate
CID 113056390
ethyl 4-[4-(3-phenylpropanoylamino)butanoylamino]piperidine-1-carboxylate
CID 39611703
ethyl 4-[acetyl-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]amino]piperidine-1-carboxylate
CID 113056379
ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122143
ethyl 4-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113056358
ethyl 4-[acetyl-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 113122149
N'-(1-acetylpiperidin-4-yl)-N'-cyclopropyl-N-(2-phenylethyl)butanediamide
CID 4291656
N-[2-[acetyl(propyl)amino]ethyl]-3-phenylpropanamide
CID 113051865
ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122175
benzyl 4-[acetyl(methyl)amino]piperidine-1-carboxylate
CID 23369982
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[acetyl-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate (CID 113056382) is ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCNC(=O)CCc2ccccc2)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is BFXDMOFNSUZODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-28-21(27)23-14-11-19(12-15-23)24(17(2)25)16-13-22-20(26)10-9-18-7-5-4-6-8-18/h4-8,19H,3,9-16H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113056382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).