N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide

C12H22N4 — CID 166120408

IUPACN'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN1CCNCC1
InChIInChI=1S/C12H22N4/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15)/b11-9+
InChIKeyAFBJXKDTTWSNPN-PKNBQFBNSA-N
MW222.34 g/mol
LogP0.73
Rot. Bonds5

About N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide

N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide (PubChem CID 166120408) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
PubChem CID166120408
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN1CCNCC1
InChIInChI=1S/C12H22N4/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15)/b11-9+
InChIKeyAFBJXKDTTWSNPN-PKNBQFBNSA-N
XLogP0.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-2-[6,6-dimethyl-4-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-2-yl]-3-iminoprop-1-en-1-amine
CID 153331306
N'-methyl-2-[[(2E)-2-[[methyl-[(Z)-2-(prop-2-enylideneamino)ethenyl]amino]methylidene]butyl]amino]ethanimidamide
CID 156182419
(2R)-2,6-dimethyl-4-piperazin-1-yl-2,5-dihydro-1H-1,3-diazepine
CID 163982230
ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
CID 166120407
N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide;ethane
CID 166120995
N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide
CID 166120996

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The IUPAC name of N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide (CID 166120408) is N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide.
What is the SMILES notation for N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The canonical SMILES for N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide is C=C/C(N)=N\C=C(/CC)CN1CCNCC1.
What is the InChIKey of N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The InChIKey is AFBJXKDTTWSNPN-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15)/b11-9+.
What are the key properties of N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide has a molecular weight of 222.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide is sourced from PubChem (CID 166120408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).