ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C23H31N3O4 — CID 3242410

IUPACethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C23H31N3O4/c1-3-25(18-11-6-5-7-12-18)15-9-13-24-19-20(22(28)21(19)27)26-14-8-10-17(16-26)23(29)30-4-2/h5-7,11-12,17,24H,3-4,8-10,13-16H2,1-2H3
InChIKeyIZDPGOWWRZJLNB-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.39
Rot. Bonds10

About ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 3242410) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID3242410
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nameethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C23H31N3O4/c1-3-25(18-11-6-5-7-12-18)15-9-13-24-19-20(22(28)21(19)27)26-14-8-10-17(16-26)23(29)30-4-2/h5-7,11-12,17,24H,3-4,8-10,13-16H2,1-2H3
InChIKeyIZDPGOWWRZJLNB-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 3242410) is ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is IZDPGOWWRZJLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-25(18-11-6-5-7-12-18)15-9-13-24-19-20(22(28)21(19)27)26-14-8-10-17(16-26)23(29)30-4-2/h5-7,11-12,17,24H,3-4,8-10,13-16H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(N-ethylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3242410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).