ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate

C21H31N3O4 — CID 113122175

IUPACethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)Nc2ccc(CC)cc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-4-17-6-8-18(9-7-17)22-20(26)12-15-24(16(3)25)19-10-13-23(14-11-19)21(27)28-5-2/h6-9,19H,4-5,10-15H2,1-3H3,(H,22,26)
InChIKeySAGDQBKOFRQFNR-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.05
Rot. Bonds7

About ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate

ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate (PubChem CID 113122175) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
PubChem CID113122175
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nameethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCC(=O)Nc2ccc(CC)cc2)C(C)=O)CC1
InChIInChI=1S/C21H31N3O4/c1-4-17-6-8-18(9-7-17)22-20(26)12-15-24(16(3)25)19-10-13-23(14-11-19)21(27)28-5-2/h6-9,19H,4-5,10-15H2,1-3H3,(H,22,26)
InChIKeySAGDQBKOFRQFNR-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[acetyl-[3-[(4-methylphenyl)methylamino]-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122143
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
N-(4-acetamidophenyl)-3-[acetyl(cyclopropyl)amino]propanamide
CID 113115459
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoylamino]piperidine-1-carboxylate
CID 113125386
ethyl 4-[acetyl-[3-(tert-butylamino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122153
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
ethyl 4-[acetyl-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 113122149
2-[acetyl(cyclopentyl)amino]-N-(4-ethylphenyl)acetamide
CID 113159310
3-[acetyl(cyclopropyl)amino]-N-(4-tert-butylphenyl)propanamide
CID 113115426
ethyl 3-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]propanoate
CID 42698446
ethyl 4-[acetyl-[2-(3-phenylpropanoylamino)ethyl]amino]piperidine-1-carboxylate
CID 113056382

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate (CID 113122175) is ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCC(=O)Nc2ccc(CC)cc2)C(C)=O)CC1.
What is the InChIKey of ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
The InChIKey is SAGDQBKOFRQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-17-6-8-18(9-7-17)22-20(26)12-15-24(16(3)25)19-10-13-23(14-11-19)21(27)28-5-2/h6-9,19H,4-5,10-15H2,1-3H3,(H,22,26).
What are the key properties of ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate?
ethyl 4-[acetyl-[3-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.05, 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-(4-ethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).