1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide

C12H28IN3O — CID 111235092

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NC(C)COC.I
InChIInChI=1S/C12H27N3O.HI/c1-5-7-8-9-14-12(13-6-2)15-11(3)10-16-4;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyJFELNPLKDQPLTD-UHFFFAOYSA-N
MW357.28 g/mol
LogP2.38
Rot. Bonds8

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide

1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide (PubChem CID 111235092) has the molecular formula C12H28IN3O and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
PubChem CID111235092
Molecular FormulaC12H28IN3O
Molecular Weight357.28 g/mol
Exact Mass357.13
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NC(C)COC.I
InChIInChI=1S/C12H27N3O.HI/c1-5-7-8-9-14-12(13-6-2)15-11(3)10-16-4;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyJFELNPLKDQPLTD-UHFFFAOYSA-N
XLogP2.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 52.38
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

2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
1-ethyl-3-heptan-2-yl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111195091
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-ethyl-3-heptan-2-yl-2-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111195085
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide (CID 111235092) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide is CCCCC/N=C(\NCC)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide?
The InChIKey is JFELNPLKDQPLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O.HI/c1-5-7-8-9-14-12(13-6-2)15-11(3)10-16-4;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide has a molecular weight of 357.28 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111235092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).