2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride

C8H20ClN5 — CID 176523605

IUPAC2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/CCCC)NCC
InChIInChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H
InChIKeyKGKMETLQCMSQNT-UHFFFAOYSA-N
MW221.74 g/mol
LogP0.66
Rot. Bonds4

About 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride

2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride (PubChem CID 176523605) has the molecular formula C8H20ClN5 and a molecular weight of 221.74 g/mol. Its IUPAC name is 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride
PubChem CID176523605
Molecular FormulaC8H20ClN5
Molecular Weight221.74 g/mol
Exact Mass221.14
IUPAC Name2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N/C(=N/CCCC)NCC
InChIInChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H
InChIKeyKGKMETLQCMSQNT-UHFFFAOYSA-N
XLogP0.66
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.74
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride?
The IUPAC name of 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride (CID 176523605) is 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride.
What is the SMILES notation for 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride?
The canonical SMILES for 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride is Cl.[H]/N=C(\N)N/C(=N/CCCC)NCC.
What is the InChIKey of 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride?
The InChIKey is KGKMETLQCMSQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5.ClH/c1-3-5-6-12-8(11-4-2)13-7(9)10;/h3-6H2,1-2H3,(H5,9,10,11,12,13);1H.
What are the key properties of 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride?
2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride has a molecular weight of 221.74 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-carbamimidoyl-3-ethylguanidine;hydrochloride is sourced from PubChem (CID 176523605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).