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

C12H21N3 — CID 142129029

IUPACN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine
SMILESC=C/C=C\N=C(/CC)N1CCN(C)CC1
InChIInChI=1S/C12H21N3/c1-4-6-7-13-12(5-2)15-10-8-14(3)9-11-15/h4,6-7H,1,5,8-11H2,2-3H3/b7-6-,13-12+
InChIKeyMOPOKPAFXVUYJM-NQFDUOLLSA-N
MW207.32 g/mol
LogP1.74
Rot. Bonds3

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

N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine (PubChem CID 142129029) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine
PubChem CID142129029
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine
SMILESC=C/C=C\N=C(/CC)N1CCN(C)CC1
InChIInChI=1S/C12H21N3/c1-4-6-7-13-12(5-2)15-10-8-14(3)9-11-15/h4,6-7H,1,5,8-11H2,2-3H3/b7-6-,13-12+
InChIKeyMOPOKPAFXVUYJM-NQFDUOLLSA-N
XLogP1.74
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine (CID 142129029) is N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine is C=C/C=C\N=C(/CC)N1CCN(C)CC1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine?
The InChIKey is MOPOKPAFXVUYJM-NQFDUOLLSA-N. The full InChI is InChI=1S/C12H21N3/c1-4-6-7-13-12(5-2)15-10-8-14(3)9-11-15/h4,6-7H,1,5,8-11H2,2-3H3/b7-6-,13-12+.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine?
N-[(1Z)-buta-1,3-dienyl]-1-(4-methylpiperazin-1-yl)propan-1-imine has a molecular weight of 207.32 g/mol, XLogP of 1.74, 3 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)propan-1-imine is sourced from PubChem (CID 142129029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).