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

C13H24N2O2 — CID 77100973

IUPACmethyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H24N2O2/c1-4-12(13(16)17-3)6-9-15-8-5-7-14(2)10-11-15/h6H,4-5,7-11H2,1-3H3
InChIKeyRXNZKGRNQLPWKY-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.13
Rot. Bonds4

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

methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate (PubChem CID 77100973) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate
PubChem CID77100973
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Namemethyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H24N2O2/c1-4-12(13(16)17-3)6-9-15-8-5-7-14(2)10-11-15/h6H,4-5,7-11H2,1-3H3
InChIKeyRXNZKGRNQLPWKY-UHFFFAOYSA-N
XLogP1.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate (CID 77100973) is methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate is CCC(=CCN1CCCN(C)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate?
The InChIKey is RXNZKGRNQLPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-12(13(16)17-3)6-9-15-8-5-7-14(2)10-11-15/h6H,4-5,7-11H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate?
methyl 2-ethyl-4-(4-methyl-1,4-diazepan-1-yl)but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.13, 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-1,4-diazepan-1-yl)but-2-enoate is sourced from PubChem (CID 77100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).