(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine

C10H19N5O4 — CID 176533786

IUPAC(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C4H4O4/c1-2-3-4-10-6(9)11-5(7)8;5-3(6)1-2-4(7)8/h2-4H2,1H3,(H6,7,8,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFPZAWGWMCLBOH-WLHGVMLRSA-N
MW273.29 g/mol
LogP-0.70
Rot. Bonds5

About (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine

(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine (PubChem CID 176533786) has the molecular formula C10H19N5O4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine
PubChem CID176533786
Molecular FormulaC10H19N5O4
Molecular Weight273.29 g/mol
Exact Mass273.14
IUPAC Name(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine
SMILESO=C(O)/C=C/C(=O)O.[H]/N=C(\N)N/C(N)=N/CCCC
InChIInChI=1S/C6H15N5.C4H4O4/c1-2-3-4-10-6(9)11-5(7)8;5-3(6)1-2-4(7)8/h2-4H2,1H3,(H6,7,8,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKFPZAWGWMCLBOH-WLHGVMLRSA-N
XLogP-0.70
TPSA174.88 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine 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

2-butyl-1-carbamimidoylguanidine;hydrogen peroxide;hydrochloride
CID 176535329
acetyl chloride;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176521105
CID 176522224
CID 176522224
2-butyl-1-carbamimidoylguanidine;dihydroxy(dioxo)chromium;hydrochloride
CID 176527980
1-carbamimidoyl-2-hexylguanidine
CID 176518657
2-butyl-1-carbamimidoylguanidine;nitric acid;hydrochloride
CID 176536553
2-butyl-1-carbamimidoylguanidine;cyanic acid;hydrochloride
CID 176524968
2-butyl-1-carbamimidoylguanidine;oxetane;hydrochloride
CID 176532485
2-[8-[[amino(carbamimidamido)methylidene]amino]octyl]-1-carbamimidoylguanidine
CID 176524022
benzene-1,3-diamine;2-butyl-1-carbamimidoylguanidine;hydrochloride
CID 176543735
2-butyl-1-carbamimidoylguanidine;2-phenylethanol;hydrochloride
CID 176531380
(N'-butylcarbamimidoyl)urea
CID 10975769

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine?
The IUPAC name of (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine (CID 176533786) is (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine?
The canonical SMILES for (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine is O=C(O)/C=C/C(=O)O.[H]/N=C(\N)N/C(N)=N/CCCC.
What is the InChIKey of (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine?
The InChIKey is KFPZAWGWMCLBOH-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H15N5.C4H4O4/c1-2-3-4-10-6(9)11-5(7)8;5-3(6)1-2-4(7)8/h2-4H2,1H3,(H6,7,8,9,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine?
(E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine has a molecular weight of 273.29 g/mol, XLogP of -0.70, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-butyl-1-carbamimidoylguanidine is sourced from PubChem (CID 176533786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).