2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine

C13H29N5 — CID 54188510

IUPAC2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine
SMILESCCNC(=CCCN=C(NCC)NCC)NCC
InChIInChI=1S/C13H29N5/c1-5-14-12(15-6-2)10-9-11-18-13(16-7-3)17-8-4/h10,14-15H,5-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyBSLYCUDZMLKFEY-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.01
Rot. Bonds9

About 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine

2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine (PubChem CID 54188510) has the molecular formula C13H29N5 and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine
PubChem CID54188510
Molecular FormulaC13H29N5
Molecular Weight255.41 g/mol
Exact Mass255.24
IUPAC Name2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine
SMILESCCNC(=CCCN=C(NCC)NCC)NCC
InChIInChI=1S/C13H29N5/c1-5-14-12(15-6-2)10-9-11-18-13(16-7-3)17-8-4/h10,14-15H,5-9,11H2,1-4H3,(H2,16,17,18)
InChIKeyBSLYCUDZMLKFEY-UHFFFAOYSA-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'}

Analyze 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine 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

1,3-diethyl-2-[[[(E)-1-(ethylamino)but-1-enyl]amino]methyl]guanidine
CID 59899803
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
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 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine?
The IUPAC name of 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine (CID 54188510) is 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine is CCNC(=CCCN=C(NCC)NCC)NCC.
What is the InChIKey of 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine?
The InChIKey is BSLYCUDZMLKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5/c1-5-14-12(15-6-2)10-9-11-18-13(16-7-3)17-8-4/h10,14-15H,5-9,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine?
2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine 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 2-[4,4-bis(ethylamino)but-3-enyl]-1,3-diethylguanidine is sourced from PubChem (CID 54188510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).