1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine

C12H27N5 — CID 59899803

IUPAC1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine
SMILESCC/C=C(\NCC)NCN=C(NCC)NCC
InChIInChI=1S/C12H27N5/c1-5-9-11(13-6-2)16-10-17-12(14-7-3)15-8-4/h9,13,16H,5-8,10H2,1-4H3,(H2,14,15,17)/b11-9+
InChIKeyRZTFSBXOZJTQRN-PKNBQFBNSA-N
MW241.38 g/mol
LogP0.97
Rot. Bonds8

About 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine

1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine (PubChem CID 59899803) has the molecular formula C12H27N5 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine
PubChem CID59899803
Molecular FormulaC12H27N5
Molecular Weight241.38 g/mol
Exact Mass241.23
IUPAC Name1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine
SMILESCC/C=C(\NCC)NCN=C(NCC)NCC
InChIInChI=1S/C12H27N5/c1-5-9-11(13-6-2)16-10-17-12(14-7-3)15-8-4/h9,13,16H,5-8,10H2,1-4H3,(H2,14,15,17)/b11-9+
InChIKeyRZTFSBXOZJTQRN-PKNBQFBNSA-N
XLogP0.97
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.97
H-Bond Donors ≤ 54
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

1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine
CID 59915286
N'-methyl-N-[(Z)-3-(methylamino)-1-[4-(methylamino)butylamino]prop-1-enyl]methanimidamide
CID 90453906
2-Propyl-1-[1-(propylamino)ethenyl]guanidine
CID 124186174
2-Methyl-1-[1-(methylamino)ethenyl]-3-propan-2-ylguanidine
CID 124199601
2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine
CID 134372361
2-butan-2-ylimino-N,6,6-trimethyl-1,3-dihydropyrimidin-4-amine
CID 136420950
4-N',6-N-dimethyl-2-methylimino-1,3-dihydropyrimidine-4,4,6-triamine
CID 137197668
N'-(3-ethyl-2,6-dihydro-1H-pyrimidin-4-yl)-N,N-dimethylmethanimidamide
CID 141139039
methyl(2,5,6,7-tetrahydro-1H-1,3,5-triazonin-9-yl)azanium
CID 163959047
2-[4,4-Bis(ethylamino)but-3-enyl]-1,3-diethylguanidine
CID 54188510
N-methyl-2,5,6,7-tetrahydro-1H-1,3,5-triazonin-9-amine
CID 163959048

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine (CID 59899803) is 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine is CC/C=C(\NCC)NCN=C(NCC)NCC.
What is the InChIKey of 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine?
The InChIKey is RZTFSBXOZJTQRN-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H27N5/c1-5-9-11(13-6-2)16-10-17-12(14-7-3)15-8-4/h9,13,16H,5-8,10H2,1-4H3,(H2,14,15,17)/b11-9+.
What are the key properties of 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine?
1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine is sourced from PubChem (CID 59899803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).