N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide

C12H24N4 — CID 166120996

IUPACN'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN(CC)CCN
InChIInChI=1S/C12H24N4/c1-4-11(9-15-12(14)5-2)10-16(6-3)8-7-13/h5,9H,2,4,6-8,10,13H2,1,3H3,(H2,14,15)/b11-9+
InChIKeyXWSIFYIFNNZXBR-PKNBQFBNSA-N
MW224.35 g/mol
LogP1.10
Rot. Bonds8

About N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide

N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide (PubChem CID 166120996) has the molecular formula C12H24N4 and a molecular weight of 224.35 g/mol. Its IUPAC name is N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide
PubChem CID166120996
Molecular FormulaC12H24N4
Molecular Weight224.35 g/mol
Exact Mass224.20
IUPAC NameN'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide
SMILESC=C/C(N)=N\C=C(/CC)CN(CC)CCN
InChIInChI=1S/C12H24N4/c1-4-11(9-15-12(14)5-2)10-16(6-3)8-7-13/h5,9H,2,4,6-8,10,13H2,1,3H3,(H2,14,15)/b11-9+
InChIKeyXWSIFYIFNNZXBR-PKNBQFBNSA-N
XLogP1.10
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.10
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

N'-(2-aminoethyl)-N'-(3-methylidene-4H-pyridin-2-yl)ethane-1,2-diamine
CID 91180155
N'-methyl-2-[[(2E)-2-[[methyl-[(Z)-2-(prop-2-enylideneamino)ethenyl]amino]methylidene]butyl]amino]ethanimidamide
CID 156182419
ethane;N'-[(E)-2-(piperazin-1-ylmethyl)but-1-enyl]prop-2-enimidamide
CID 166120407
ethane;N'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine
CID 166120619
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'-ethyl-N'-[(2E)-2-[(prop-2-enylideneamino)methylidene]butyl]ethane-1,2-diamine
CID 166120620

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide?
The IUPAC name of N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide (CID 166120996) is N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide.
What is the SMILES notation for N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide?
The canonical SMILES for N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide is C=C/C(N)=N\C=C(/CC)CN(CC)CCN.
What is the InChIKey of N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide?
The InChIKey is XWSIFYIFNNZXBR-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H24N4/c1-4-11(9-15-12(14)5-2)10-16(6-3)8-7-13/h5,9H,2,4,6-8,10,13H2,1,3H3,(H2,14,15)/b11-9+.
What are the key properties of N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide?
N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide has a molecular weight of 224.35 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-[[2-aminoethyl(ethyl)amino]methyl]but-1-enyl]prop-2-enimidamide is sourced from PubChem (CID 166120996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).