(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide

C12H22N4O2 — CID 118616676

IUPAC(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide
SMILESCNC(=O)C/C=C\N/C=N/CCCN(C)C(C)=O
InChIInChI=1S/C12H22N4O2/c1-11(17)16(3)9-5-8-15-10-14-7-4-6-12(18)13-2/h4,7,10H,5-6,8-9H2,1-3H3,(H,13,18)(H,14,15)/b7-4-
InChIKeyFSPPCEDJAOOCFS-DAXSKMNVSA-N
MW254.33 g/mol
LogP0.12
Rot. Bonds8

About (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide

(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide (PubChem CID 118616676) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide.

Molecular Properties

Compound Name(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide
PubChem CID118616676
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide
SMILESCNC(=O)C/C=C\N/C=N/CCCN(C)C(C)=O
InChIInChI=1S/C12H22N4O2/c1-11(17)16(3)9-5-8-15-10-14-7-4-6-12(18)13-2/h4,7,10H,5-6,8-9H2,1-3H3,(H,13,18)(H,14,15)/b7-4-
InChIKeyFSPPCEDJAOOCFS-DAXSKMNVSA-N
XLogP0.12
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide?
The IUPAC name of (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide (CID 118616676) is (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide.
What is the SMILES notation for (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide?
The canonical SMILES for (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide is CNC(=O)C/C=C\N/C=N/CCCN(C)C(C)=O.
What is the InChIKey of (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide?
The InChIKey is FSPPCEDJAOOCFS-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11(17)16(3)9-5-8-15-10-14-7-4-6-12(18)13-2/h4,7,10H,5-6,8-9H2,1-3H3,(H,13,18)(H,14,15)/b7-4-.
What are the key properties of (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide?
(Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide has a molecular weight of 254.33 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[acetyl(methyl)amino]propyliminomethylamino]-N-methylbut-3-enamide is sourced from PubChem (CID 118616676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).