1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide

C12H28IN3O — CID 111125004

IUPAC1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)NC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-6-13-12(15-11(4)5)14-7-8-16-9-10(2)3;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyPXPKETBWYVJBTE-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.24
Rot. Bonds7

About 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125004) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125004
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)NC(C)C.I
InChIInChI=1S/C12H27N3O.HI/c1-6-13-12(15-11(4)5)14-7-8-16-9-10(2)3;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyPXPKETBWYVJBTE-UHFFFAOYSA-N
XLogP2.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111895626
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
2-(2-ethoxyethyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204107
1-butan-2-yl-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 110945780
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111961961
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125004) is 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCOCC(C)C)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is PXPKETBWYVJBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-6-13-12(15-11(4)5)14-7-8-16-9-10(2)3;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylpropoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).