methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate

C13H22N2O3 — CID 102889480

IUPACmethyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCN(C)C(=O)C1)C(=O)OC
InChIInChI=1S/C13H22N2O3/c1-4-11(13(17)18-3)6-9-15-8-5-7-14(2)12(16)10-15/h6H,4-5,7-10H2,1-3H3
InChIKeyJBDYPJHFCCSINR-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate

methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate (PubChem CID 102889480) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
PubChem CID102889480
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCN(C)C(=O)C1)C(=O)OC
InChIInChI=1S/C13H22N2O3/c1-4-11(13(17)18-3)6-9-15-8-5-7-14(2)12(16)10-15/h6H,4-5,7-10H2,1-3H3
InChIKeyJBDYPJHFCCSINR-UHFFFAOYSA-N
XLogP0.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-(4-acetyl-1,4-diazepan-1-yl)-2-methylbut-2-enoate
CID 77074751
Methyl 2-ethyl-4-(4-methyl-2,3-dioxopiperazin-1-yl)but-2-enoate
CID 77100738
Methyl 4-(4-acetyl-1,4-diazepan-1-yl)-2-ethylbut-2-enoate
CID 77100776
4-(4-Acetyl-1,4-diazepan-1-yl)-2-ethylbut-2-enoic acid
CID 77100777
Methyl 4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]-2-ethylbut-2-enoate
CID 77100880
Methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate
CID 77100889
Methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate
CID 77100973
Methyl 2-ethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]but-2-enoate
CID 77100992
Methyl 4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-ethylbut-2-enoate
CID 77101001
Methyl 4-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-ethylbut-2-enoate
CID 77101100
Methyl 4-[(2-amino-2-oxoethyl)-methylamino]-2-ethylbut-2-enoate
CID 77101193
Methyl 2-ethyl-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
CID 77101233

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate (CID 102889480) is methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate is CCC(=CCN1CCCN(C)C(=O)C1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate?
The InChIKey is JBDYPJHFCCSINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-11(13(17)18-3)6-9-15-8-5-7-14(2)12(16)10-15/h6H,4-5,7-10H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate?
methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate is sourced from PubChem (CID 102889480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).