N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine

C13H23N3 — CID 142128721

IUPACN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILESC=C/C=C\N=C(/CCC)N1CCN(C)CC1
InChIInChI=1S/C13H23N3/c1-4-6-8-14-13(7-5-2)16-11-9-15(3)10-12-16/h4,6,8H,1,5,7,9-12H2,2-3H3/b8-6-,14-13+
InChIKeyJOPFMSRGDPMRRD-INQIEHEISA-N
MW221.35 g/mol
LogP2.13
Rot. Bonds4

About N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine

N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine (PubChem CID 142128721) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
PubChem CID142128721
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine
SMILESC=C/C=C\N=C(/CCC)N1CCN(C)CC1
InChIInChI=1S/C13H23N3/c1-4-6-8-14-13(7-5-2)16-11-9-15(3)10-12-16/h4,6,8H,1,5,7,9-12H2,2-3H3/b8-6-,14-13+
InChIKeyJOPFMSRGDPMRRD-INQIEHEISA-N
XLogP2.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine (CID 142128721) is N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine is C=C/C=C\N=C(/CCC)N1CCN(C)CC1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
The InChIKey is JOPFMSRGDPMRRD-INQIEHEISA-N. The full InChI is InChI=1S/C13H23N3/c1-4-6-8-14-13(7-5-2)16-11-9-15(3)10-12-16/h4,6,8H,1,5,7,9-12H2,2-3H3/b8-6-,14-13+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine?
N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine has a molecular weight of 221.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)butan-1-imine is sourced from PubChem (CID 142128721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).