2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide

C12H26IN3 — CID 111128884

IUPAC2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC1CC1)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-3-5-6-9-14-12(13-4-2)15-10-11-7-8-11;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyHHTORHQMYOCRLL-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.76
Rot. Bonds7

About 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide

2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide (PubChem CID 111128884) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
PubChem CID111128884
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CC1CC1)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-3-5-6-9-14-12(13-4-2)15-10-11-7-8-11;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyHHTORHQMYOCRLL-UHFFFAOYSA-N
XLogP2.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061
2-(cyclopropylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111869847
2-(cyclopropylmethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530900
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111405548

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide (CID 111128884) is 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CC1CC1)NCC.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide?
The InChIKey is HHTORHQMYOCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-3-5-6-9-14-12(13-4-2)15-10-11-7-8-11;/h11H,3-10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide?
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111128884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).