5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide

C13H24N3O+ — CID 123404649

IUPAC5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide
SMILESC=C(C=C(C)CN1CC[N+](C)(C)CC1)C(N)=O
InChIInChI=1S/C13H23N3O/c1-11(9-12(2)13(14)17)10-15-5-7-16(3,4)8-6-15/h9H,2,5-8,10H2,1,3-4H3,(H-,14,17)/p+1
InChIKeyROUFUNGBNZPZCH-UHFFFAOYSA-O
MW238.35 g/mol
LogP0.37
Rot. Bonds4

About 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide

5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide (PubChem CID 123404649) has the molecular formula C13H24N3O+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide.

Molecular Properties

Compound Name5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide
PubChem CID123404649
Molecular FormulaC13H24N3O+
Molecular Weight238.35 g/mol
Exact Mass238.19
IUPAC Name5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide
SMILESC=C(C=C(C)CN1CC[N+](C)(C)CC1)C(N)=O
InChIInChI=1S/C13H23N3O/c1-11(9-12(2)13(14)17)10-15-5-7-16(3,4)8-6-15/h9H,2,5-8,10H2,1,3-4H3,(H-,14,17)/p+1
InChIKeyROUFUNGBNZPZCH-UHFFFAOYSA-O
XLogP0.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Magnesium;(4-ethylpiperazin-1-yl)-phenylmethanone;chloride
CID 134860057
(E)-2-methyl-4-(4-methylpiperazin-1-yl)pent-2-enamide
CID 18464098
(E)-5-(diethylamino)-2-methylpent-2-enamide
CID 22625439
(2-Methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium
CID 59706400
2-Methyl-5-piperidin-1-ylpent-2-enamide
CID 69935559
2-Methyl-4-(4-methylpiperazin-1-yl)pent-2-enamide
CID 73446951
5-(Diethylamino)-2-methylpent-2-enamide
CID 73990180
2-methyl-N-[2-[methyl(octa-3,5-dienyl)amino]ethyl]prop-2-enamide
CID 87095743
(Z,2E)-2-ethylidene-1-[(3R)-4-ethyl-3-methylpiperazin-1-yl]pent-3-en-1-one
CID 89633268
(Z,2E)-2-ethylidene-1-(4-ethylpiperazin-1-yl)pent-3-en-1-one
CID 89633273
5-(4-Methylpiperazin-1-yl)pent-2-enamide
CID 90151398
(E)-2-methyl-4-piperazin-1-ylpent-2-enamide
CID 90151523

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide?
The IUPAC name of 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide (CID 123404649) is 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide.
What is the SMILES notation for 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide?
The canonical SMILES for 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide is C=C(C=C(C)CN1CC[N+](C)(C)CC1)C(N)=O.
What is the InChIKey of 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide?
The InChIKey is ROUFUNGBNZPZCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23N3O/c1-11(9-12(2)13(14)17)10-15-5-7-16(3,4)8-6-15/h9H,2,5-8,10H2,1,3-4H3,(H-,14,17)/p+1.
What are the key properties of 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide?
5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide has a molecular weight of 238.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpiperazin-4-ium-1-yl)-4-methyl-2-methylidenepent-3-enamide is sourced from PubChem (CID 123404649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).