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

C13H29N5 — CID 59915286

IUPAC1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine
SMILESCC/C=C(\NCC)NCCN=C(NCC)NCC
InChIInChI=1S/C13H29N5/c1-5-9-12(14-6-2)17-10-11-18-13(15-7-3)16-8-4/h9,14,17H,5-8,10-11H2,1-4H3,(H2,15,16,18)/b12-9+
InChIKeyYIAXNKHPFHLIRU-FMIVXFBMSA-N
MW255.41 g/mol
LogP1.01
Rot. Bonds9

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

1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine (PubChem CID 59915286) has the molecular formula C13H29N5 and a molecular weight of 255.41 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine
PubChem CID59915286
Molecular FormulaC13H29N5
Molecular Weight255.41 g/mol
Exact Mass255.24
IUPAC Name1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine
SMILESCC/C=C(\NCC)NCCN=C(NCC)NCC
InChIInChI=1S/C13H29N5/c1-5-9-12(14-6-2)17-10-11-18-13(15-7-3)16-8-4/h9,14,17H,5-8,10-11H2,1-4H3,(H2,15,16,18)/b12-9+
InChIKeyYIAXNKHPFHLIRU-FMIVXFBMSA-N
XLogP1.01
TPSA60.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-N-ethyl-1-N'-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]but-1-ene-1,1-diamine
CID 20689825
1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine
CID 59899803
(E)-1-N-ethyl-1-N'-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]but-1-ene-1,1-diamine
CID 59969080
1-N-ethyl-1-N'-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]but-1-ene-1,1-diamine
CID 91402895
1-(2-aminoethyl)-1,3,3-trimethyl-2-[(E)-prop-1-enyl]guanidine
CID 118490163
1-methyl-1-[2-(methylamino)ethyl]-2-[(Z)-prop-1-enyl]guanidine
CID 163842612
1-ethyl-2-methyl-1-[2-(methylamino)ethyl]-3-[(Z)-prop-1-enyl]guanidine
CID 174284934
2-[4,4-Bis(ethylamino)but-3-enyl]-1,3-diethylguanidine
CID 54188510

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine (CID 59915286) is 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine is CC/C=C(\NCC)NCCN=C(NCC)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine?
The InChIKey is YIAXNKHPFHLIRU-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H29N5/c1-5-9-12(14-6-2)17-10-11-18-13(15-7-3)16-8-4/h9,14,17H,5-8,10-11H2,1-4H3,(H2,15,16,18)/b12-9+.
What are the key properties of 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine?
1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine has a molecular weight of 255.41 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-[[(E)-1-(ethylamino)but-1-enyl]amino]ethyl]guanidine is sourced from PubChem (CID 59915286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).