N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide

C12H25N5 — CID 118973028

IUPACN-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(=C\CNC)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C12H25N5/c1-11-9-17(8-7-16(11)4)12(5-6-13-2)15-10-14-3/h5,10-11,13H,6-9H2,1-4H3,(H,14,15)/b12-5+/t11-/m0/s1
InChIKeyIRMTYUGSTPHVSR-FIJZOYEMSA-N
MW239.37 g/mol
LogP-0.07
Rot. Bonds5

About N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide

N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide (PubChem CID 118973028) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide
PubChem CID118973028
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC NameN-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(=C\CNC)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C12H25N5/c1-11-9-17(8-7-16(11)4)12(5-6-13-2)15-10-14-3/h5,10-11,13H,6-9H2,1-4H3,(H,14,15)/b12-5+/t11-/m0/s1
InChIKeyIRMTYUGSTPHVSR-FIJZOYEMSA-N
XLogP-0.07
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide?
The IUPAC name of N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide (CID 118973028) is N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide is C/N=C/N/C(=C\CNC)N1CCN(C)[C@@H](C)C1.
What is the InChIKey of N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide?
The InChIKey is IRMTYUGSTPHVSR-FIJZOYEMSA-N. The full InChI is InChI=1S/C12H25N5/c1-11-9-17(8-7-16(11)4)12(5-6-13-2)15-10-14-3/h5,10-11,13H,6-9H2,1-4H3,(H,14,15)/b12-5+/t11-/m0/s1.
What are the key properties of N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide?
N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide has a molecular weight of 239.37 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(methylamino)prop-1-enyl]-N'-methylmethanimidamide is sourced from PubChem (CID 118973028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).