2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide

C13H21N3 — CID 126599242

IUPAC2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide
SMILESC#CN(C)C(=C(C)C)/C(N)=N/C=C/CCC
InChIInChI=1S/C13H21N3/c1-6-8-9-10-15-13(14)12(11(3)4)16(5)7-2/h2,9-10H,6,8H2,1,3-5H3,(H2,14,15)/b10-9+
InChIKeyIMOXAHGXSGINMP-MDZDMXLPSA-N
MW219.33 g/mol
LogP2.47
Rot. Bonds5

About 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide

2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide (PubChem CID 126599242) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide.

Molecular Properties

Compound Name2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide
PubChem CID126599242
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide
SMILESC#CN(C)C(=C(C)C)/C(N)=N/C=C/CCC
InChIInChI=1S/C13H21N3/c1-6-8-9-10-15-13(14)12(11(3)4)16(5)7-2/h2,9-10H,6,8H2,1,3-5H3,(H2,14,15)/b10-9+
InChIKeyIMOXAHGXSGINMP-MDZDMXLPSA-N
XLogP2.47
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide?
The IUPAC name of 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide (CID 126599242) is 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide.
What is the SMILES notation for 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide?
The canonical SMILES for 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide is C#CN(C)C(=C(C)C)/C(N)=N/C=C/CCC.
What is the InChIKey of 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide?
The InChIKey is IMOXAHGXSGINMP-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H21N3/c1-6-8-9-10-15-13(14)12(11(3)4)16(5)7-2/h2,9-10H,6,8H2,1,3-5H3,(H2,14,15)/b10-9+.
What are the key properties of 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide?
2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide has a molecular weight of 219.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethynyl(methyl)amino]-3-methyl-N'-[(E)-pent-1-enyl]but-2-enimidamide is sourced from PubChem (CID 126599242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).