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

C24H33N3O4 — CID 3237256

IUPACethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-3-26(17-18-9-6-5-7-10-18)14-8-13-25-20-21(23(29)22(20)28)27-15-11-19(12-16-27)24(30)31-4-2/h5-7,9-10,19,25H,3-4,8,11-17H2,1-2H3
InChIKeyMKBBTRLQSQCLBB-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.39
Rot. Bonds11

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

ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 3237256) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID3237256
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-3-26(17-18-9-6-5-7-10-18)14-8-13-25-20-21(23(29)22(20)28)27-15-11-19(12-16-27)24(30)31-4-2/h5-7,9-10,19,25H,3-4,8,11-17H2,1-2H3
InChIKeyMKBBTRLQSQCLBB-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
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-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 3237256) is ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is MKBBTRLQSQCLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-3-26(17-18-9-6-5-7-10-18)14-8-13-25-20-21(23(29)22(20)28)27-15-11-19(12-16-27)24(30)31-4-2/h5-7,9-10,19,25H,3-4,8,11-17H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).