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

C22H29N3O4 — CID 5309102

IUPACethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-3-29-22(28)17-10-7-12-25(15-17)19-18(20(26)21(19)27)23-11-13-24(2)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,3,7,10-15H2,1-2H3
InChIKeyJKTXJKDVEZLINF-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.61
Rot. Bonds9

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

ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 5309102) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID5309102
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C22H29N3O4/c1-3-29-22(28)17-10-7-12-25(15-17)19-18(20(26)21(19)27)23-11-13-24(2)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,3,7,10-15H2,1-2H3
InChIKeyJKTXJKDVEZLINF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3236302
Ethyl 1-[2-({3-[ethyl(phenyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3242410
Ethyl 1-[2-({2-[ethyl(phenyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 9550430
Ethyl 1-(2-{[2-(4-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16194071
Ethyl 1-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 4848181
Ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16193832
Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
Ethyl 1-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3237256
Ethyl 1-[2-({3-[ethyl(3-methylphenyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3238915
Ethyl 1-(2-{[3-(4-benzylpiperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 3243670
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-{2-[(3-methylphenyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 5307580

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 5309102) is ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is JKTXJKDVEZLINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-29-22(28)17-10-7-12-25(15-17)19-18(20(26)21(19)27)23-11-13-24(2)14-16-8-5-4-6-9-16/h4-6,8-9,17,23H,3,7,10-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[benzyl(methyl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 5309102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).