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

C14H28N4 — CID 166120407

IUPACethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN1CCNCC1.CC
InChIInChI=1S/C12H22N4.C2H6/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16;1-2/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15);1-2H3/b11-9+;
InChIKeyDFPSYNVKWITBAX-LBEJWNQZSA-N
MW252.41 g/mol
LogP1.75
Rot. Bonds5

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

ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide (PubChem CID 166120407) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide.

Molecular Properties

Compound Nameethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
PubChem CID166120407
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Nameethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN1CCNCC1.CC
InChIInChI=1S/C12H22N4.C2H6/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16;1-2/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15);1-2H3/b11-9+;
InChIKeyDFPSYNVKWITBAX-LBEJWNQZSA-N
XLogP1.75
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.75
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'}

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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
N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide;ethane
CID 166120995
N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
CID 166120408
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 ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The IUPAC name of ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide (CID 166120407) is ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide.
What is the SMILES notation for ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The canonical SMILES for ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide is C=C/C(N)=N\C=C(/CC)CN1CCNCC1.CC.
What is the InChIKey of ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
The InChIKey is DFPSYNVKWITBAX-LBEJWNQZSA-N. The full InChI is InChI=1S/C12H22N4.C2H6/c1-3-11(9-15-12(13)4-2)10-16-7-5-14-6-8-16;1-2/h4,9,14H,2-3,5-8,10H2,1H3,(H2,13,15);1-2H3/b11-9+;.
What are the key properties of ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide?
ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide has a molecular weight of 252.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide is sourced from PubChem (CID 166120407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).