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

C24H33N3O4 — CID 3238915

IUPACethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)C1
InChIInChI=1S/C24H33N3O4/c1-4-26(19-11-6-9-17(3)15-19)14-8-12-25-20-21(23(29)22(20)28)27-13-7-10-18(16-27)24(30)31-5-2/h6,9,11,15,18,25H,4-5,7-8,10,12-14,16H2,1-3H3
InChIKeyUWDJOHQVQGKPOC-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.70
Rot. Bonds10

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

ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 3238915) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID3238915
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)C1
InChIInChI=1S/C24H33N3O4/c1-4-26(19-11-6-9-17(3)15-19)14-8-12-25-20-21(23(29)22(20)28)27-13-7-10-18(16-27)24(30)31-5-2/h6,9,11,15,18,25H,4-5,7-8,10,12-14,16H2,1-3H3
InChIKeyUWDJOHQVQGKPOC-UHFFFAOYSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.70
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-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 3238915) is ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is UWDJOHQVQGKPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-26(19-11-6-9-17(3)15-19)14-8-12-25-20-21(23(29)22(20)28)27-13-7-10-18(16-27)24(30)31-5-2/h6,9,11,15,18,25H,4-5,7-8,10,12-14,16H2,1-3H3.
What are the key properties of ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.70, 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-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).