N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine

C13H23N3 — CID 88944973

IUPACN-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine
SMILESC=C/C(C)=N/C=C(\C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C13H23N3/c1-6-10(2)14-7-13(5)16-8-11(3)15-12(4)9-16/h6-7,11-12,15H,1,8-9H2,2-5H3/b13-7+,14-10+/t11-,12+
InChIKeyARNXFTDGXPKVPK-HXHASGMGSA-N
MW221.35 g/mol
LogP2.18
Rot. Bonds3

About N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine

N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine (PubChem CID 88944973) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound NameN-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine
PubChem CID88944973
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC NameN-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine
SMILESC=C/C(C)=N/C=C(\C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C13H23N3/c1-6-10(2)14-7-13(5)16-8-11(3)15-12(4)9-16/h6-7,11-12,15H,1,8-9H2,2-5H3/b13-7+,14-10+/t11-,12+
InChIKeyARNXFTDGXPKVPK-HXHASGMGSA-N
XLogP2.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine?
The IUPAC name of N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine (CID 88944973) is N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine.
What is the SMILES notation for N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine?
The canonical SMILES for N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine is C=C/C(C)=N/C=C(\C)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine?
The InChIKey is ARNXFTDGXPKVPK-HXHASGMGSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-10(2)14-7-13(5)16-8-11(3)15-12(4)9-16/h6-7,11-12,15H,1,8-9H2,2-5H3/b13-7+,14-10+/t11-,12+.
What are the key properties of N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine?
N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine has a molecular weight of 221.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]prop-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 88944973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).