1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide

C13H28IN3 — CID 111890722

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCC1CC1.I
InChIInChI=1S/C13H27N3.HI/c1-4-11(5-2)9-15-13(14-6-3)16-10-12-7-8-12;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyAWTWPJIQLYJUBL-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.01
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide (PubChem CID 111890722) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
PubChem CID111890722
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCC1CC1.I
InChIInChI=1S/C13H27N3.HI/c1-4-11(5-2)9-15-13(14-6-3)16-10-12-7-8-12;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyAWTWPJIQLYJUBL-UHFFFAOYSA-N
XLogP3.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.01
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

1-ethyl-2-(2-ethylbutyl)-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111891554
1-(2-cyclopropylethyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111986929
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111868071
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111868072
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-ethyl-2-(2-ethylbutyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111890786
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111870644
1-(cyclopropylmethyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111870645
1-ethyl-2-(2-ethylhexyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111127697
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide (CID 111890722) is 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
The InChIKey is AWTWPJIQLYJUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-4-11(5-2)9-15-13(14-6-3)16-10-12-7-8-12;/h11-12H,4-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).