1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C13H28IN3 — CID 111204031

IUPAC1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCC/N=C(\NC(C)CCC(C)C)NC1CC1.I
InChIInChI=1S/C13H27N3.HI/c1-5-14-13(16-12-8-9-12)15-11(4)7-6-10(2)3;/h10-12H,5-9H2,1-4H3,(H2,14,15,16);1H
InChIKeyVONYIUASEQFOTN-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.15
Rot. Bonds6

About 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111204031) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111204031
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCC/N=C(\NC(C)CCC(C)C)NC1CC1.I
InChIInChI=1S/C13H27N3.HI/c1-5-14-13(16-12-8-9-12)15-11(4)7-6-10(2)3;/h10-12H,5-9H2,1-4H3,(H2,14,15,16);1H
InChIKeyVONYIUASEQFOTN-UHFFFAOYSA-N
XLogP3.15
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
1-cyclopropyl-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318195
1-cyclopropyl-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 110987969
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
1-cyclopropyl-2-(3-methylbutyl)guanidine
CID 62362173
2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203341
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
1-N,4-N-bis(5-methylhexan-2-yl)cyclohexane-1,4-diamine
CID 90346860
1-amino-2-cyclopropyl-3-(5-methylhexan-2-yl)guanidine
CID 104886508
1-(4-cyclohexylbutan-2-yl)-3-cyclopropyl-2-methylguanidine
CID 109482315
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111203889
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111204031) is 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is CC/N=C(\NC(C)CCC(C)C)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is VONYIUASEQFOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-5-14-13(16-12-8-9-12)15-11(4)7-6-10(2)3;/h10-12H,5-9H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111204031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).