4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one

C13H21N3O — CID 145197753

IUPAC4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
SMILESC=C/C=C(C)\N=C\C(C)CN1CCNC(=O)C1
InChIInChI=1S/C13H21N3O/c1-4-5-12(3)15-8-11(2)9-16-7-6-14-13(17)10-16/h4-5,8,11H,1,6-7,9-10H2,2-3H3,(H,14,17)/b12-5-,15-8+
InChIKeyYZMGOZKGLQTGRR-RWNKQRBBSA-N
MW235.33 g/mol
LogP1.21
Rot. Bonds5

About 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one

4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one (PubChem CID 145197753) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
PubChem CID145197753
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
SMILESC=C/C=C(C)\N=C\C(C)CN1CCNC(=O)C1
InChIInChI=1S/C13H21N3O/c1-4-5-12(3)15-8-11(2)9-16-7-6-14-13(17)10-16/h4-5,8,11H,1,6-7,9-10H2,2-3H3,(H,14,17)/b12-5-,15-8+
InChIKeyYZMGOZKGLQTGRR-RWNKQRBBSA-N
XLogP1.21
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one with MolForge

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Related Compounds

1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
CID 134406123
1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
CID 134406218
3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
CID 134406472
5,5-dimethyl-1-(7-methyl-3H-azepin-4-yl)piperazin-2-one
CID 134406657
ethane;4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
CID 145197752
Ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197758
1-[3-[(Z)-but-2-en-2-yl]iminoprop-1-en-2-yl]-3,3-dimethylpiperazin-2-one;ethane
CID 145198420
4-[2-(Prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197759
1-[3-[(Z)-but-2-en-2-yl]iminoprop-1-en-2-yl]-3,3-dimethylpiperazin-2-one
CID 145198421

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one?
The IUPAC name of 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one (CID 145197753) is 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one.
What is the SMILES notation for 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one?
The canonical SMILES for 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one is C=C/C=C(C)\N=C\C(C)CN1CCNC(=O)C1.
What is the InChIKey of 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one?
The InChIKey is YZMGOZKGLQTGRR-RWNKQRBBSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-5-12(3)15-8-11(2)9-16-7-6-14-13(17)10-16/h4-5,8,11H,1,6-7,9-10H2,2-3H3,(H,14,17)/b12-5-,15-8+.
What are the key properties of 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one?
4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one is sourced from PubChem (CID 145197753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).