1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide

C12H26IN3 — CID 110987969

IUPAC1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(C)C)NC1CC1.I
InChIInChI=1S/C12H25N3.HI/c1-4-13-12(15-11-7-8-11)14-9-5-6-10(2)3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyMDPJGPRUQYPNAQ-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.76
Rot. Bonds6

About 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide

1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 110987969) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
PubChem CID110987969
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCC(C)C)NC1CC1.I
InChIInChI=1S/C12H25N3.HI/c1-4-13-12(15-11-7-8-11)14-9-5-6-10(2)3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H
InChIKeyMDPJGPRUQYPNAQ-UHFFFAOYSA-N
XLogP2.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
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-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-cyclopentyl-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110992677
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
1-cyclopentyl-2-(3-cyclopropylpropyl)-3-ethylguanidine;hydroiodide
CID 111790884
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
1-cyclopropyl-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110989368
1-cyclopropyl-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110989253
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide (CID 110987969) is 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide is CCN/C(=N\CCCC(C)C)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is MDPJGPRUQYPNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-4-13-12(15-11-7-8-11)14-9-5-6-10(2)3;/h10-11H,4-9H2,1-3H3,(H2,13,14,15);1H.
What are the key properties of 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide?
1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 110987969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).