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

C23H32N4O4 — CID 3239985

IUPACethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C23H32N4O4/c1-4-25(18-9-6-8-17(3)16-18)11-7-10-24-19-20(22(29)21(19)28)26-12-14-27(15-13-26)23(30)31-5-2/h6,8-9,16,24H,4-5,7,10-15H2,1-3H3
InChIKeyFNEXROHAPIRNKM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.20
Rot. Bonds9

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

ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3239985) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID3239985
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Nameethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C23H32N4O4/c1-4-25(18-9-6-8-17(3)16-18)11-7-10-24-19-20(22(29)21(19)28)26-12-14-27(15-13-26)23(30)31-5-2/h6,8-9,16,24H,4-5,7,10-15H2,1-3H3
InChIKeyFNEXROHAPIRNKM-UHFFFAOYSA-N
XLogP2.20
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.20
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 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 3239985) is ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCCN(CC)c3cccc(C)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is FNEXROHAPIRNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-4-25(18-9-6-8-17(3)16-18)11-7-10-24-19-20(22(29)21(19)28)26-12-14-27(15-13-26)23(30)31-5-2/h6,8-9,16,24H,4-5,7,10-15H2,1-3H3.
What are the key properties of ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(N-ethyl-3-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3239985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).