3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one

C15H23N3O — CID 146270504

IUPAC3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one
SMILESC=C1CNC(=O)C(CC(/C=C(/C)N)=C/C(C)=C\C)N1
InChIInChI=1S/C15H23N3O/c1-5-10(2)6-13(7-11(3)16)8-14-15(19)17-9-12(4)18-14/h5-7,14,18H,4,8-9,16H2,1-3H3,(H,17,19)/b10-5-,11-7-,13-6+
InChIKeyUFDNAEFVEXTAFK-HBEDWGJASA-N
MW261.37 g/mol
LogP1.73
Rot. Bonds4

About 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one

3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one (PubChem CID 146270504) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one.

Molecular Properties

Compound Name3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one
PubChem CID146270504
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one
SMILESC=C1CNC(=O)C(CC(/C=C(/C)N)=C/C(C)=C\C)N1
InChIInChI=1S/C15H23N3O/c1-5-10(2)6-13(7-11(3)16)8-14-15(19)17-9-12(4)18-14/h5-7,14,18H,4,8-9,16H2,1-3H3,(H,17,19)/b10-5-,11-7-,13-6+
InChIKeyUFDNAEFVEXTAFK-HBEDWGJASA-N
XLogP1.73
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one?
The IUPAC name of 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one (CID 146270504) is 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one.
What is the SMILES notation for 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one?
The canonical SMILES for 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one is C=C1CNC(=O)C(CC(/C=C(/C)N)=C/C(C)=C\C)N1.
What is the InChIKey of 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one?
The InChIKey is UFDNAEFVEXTAFK-HBEDWGJASA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-10(2)6-13(7-11(3)16)8-14-15(19)17-9-12(4)18-14/h5-7,14,18H,4,8-9,16H2,1-3H3,(H,17,19)/b10-5-,11-7-,13-6+.
What are the key properties of 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one?
3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one has a molecular weight of 261.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4Z)-2-[(Z)-2-aminoprop-1-enyl]-4-methylhexa-2,4-dienyl]-5-methylidenepiperazin-2-one is sourced from PubChem (CID 146270504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).