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

C22H29N3O4 — CID 5307819

IUPACethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-3-29-22(28)16-9-7-14-25(15-16)19-18(20(26)21(19)27)23-12-8-13-24(2)17-10-5-4-6-11-17/h4-6,10-11,16,23H,3,7-9,12-15H2,1-2H3
InChIKeyURWYOJIYVMUXRL-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.00
Rot. Bonds9

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

ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5307819) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5307819
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-3-29-22(28)16-9-7-14-25(15-16)19-18(20(26)21(19)27)23-12-8-13-24(2)17-10-5-4-6-11-17/h4-6,10-11,16,23H,3,7-9,12-15H2,1-2H3
InChIKeyURWYOJIYVMUXRL-UHFFFAOYSA-N
XLogP2.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.00
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-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5307819) is ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is URWYOJIYVMUXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-29-22(28)16-9-7-14-25(15-16)19-18(20(26)21(19)27)23-12-8-13-24(2)17-10-5-4-6-11-17/h4-6,10-11,16,23H,3,7-9,12-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[3-(N-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.00, 9 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-methylanilino)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5307819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).