ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C25H33N3O5 — CID 3240817

IUPACethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C25H33N3O5/c1-4-33-25(32)19-10-13-28(14-11-19)21-20(22(29)23(21)30)27-15-17-5-7-18(8-6-17)24(31)26-12-9-16(2)3/h5-8,16,19,27H,4,9-15H2,1-3H3,(H,26,31)
InChIKeyIAFNMHXODMKCFH-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.45
Rot. Bonds10

About ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 3240817) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID3240817
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nameethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C25H33N3O5/c1-4-33-25(32)19-10-13-28(14-11-19)21-20(22(29)23(21)30)27-15-17-5-7-18(8-6-17)24(31)26-12-9-16(2)3/h5-8,16,19,27H,4,9-15H2,1-3H3,(H,26,31)
InChIKeyIAFNMHXODMKCFH-UHFFFAOYSA-N
XLogP2.45
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
CID 23601903
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98192826
ethyl 1-[2-(3-fluoro-4-methylanilino)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 20873679
ethyl 1-[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156274
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
CID 124772254
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
N-(3-methylbutyl)-4-[(4-methylphenyl)methylamino]-3-morpholin-4-ylsulfonylbenzamide
CID 20965249
ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 24761439
N-(3-aminobutyl)-4-[(cyclopentanecarbonylamino)methyl]benzamide;hydrochloride
CID 119497751
ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate
CID 158863273
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 3240817) is ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is IAFNMHXODMKCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-4-33-25(32)19-10-13-28(14-11-19)21-20(22(29)23(21)30)27-15-17-5-7-18(8-6-17)24(31)26-12-9-16(2)3/h5-8,16,19,27H,4,9-15H2,1-3H3,(H,26,31).
What are the key properties of ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3240817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).