1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C18H32IN3O3 — CID 111545496

IUPAC1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(OC)cc(OC)cc1OC)NC(C)CC.I
InChIInChI=1S/C18H31N3O3.HI/c1-7-13(3)21-18(19-8-2)20-10-9-15-16(23-5)11-14(22-4)12-17(15)24-6;/h11-13H,7-10H2,1-6H3,(H2,19,20,21);1H
InChIKeyNKYIJHGERZIUGG-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.23
Rot. Bonds9

About 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111545496) has the molecular formula C18H32IN3O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111545496
Molecular FormulaC18H32IN3O3
Molecular Weight465.38 g/mol
Exact Mass465.15
IUPAC Name1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(OC)cc(OC)cc1OC)NC(C)CC.I
InChIInChI=1S/C18H31N3O3.HI/c1-7-13(3)21-18(19-8-2)20-10-9-15-16(23-5)11-14(22-4)12-17(15)24-6;/h11-13H,7-10H2,1-6H3,(H2,19,20,21);1H
InChIKeyNKYIJHGERZIUGG-UHFFFAOYSA-N
XLogP3.23
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110945852
1-butan-2-yl-3-ethyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110943049
1-butan-2-yl-3-ethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110943608
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-ethyl-3-(1-phenylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110949940
1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 109474675
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111794312
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111545496) is 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1c(OC)cc(OC)cc1OC)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is NKYIJHGERZIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3.HI/c1-7-13(3)21-18(19-8-2)20-10-9-15-16(23-5)11-14(22-4)12-17(15)24-6;/h11-13H,7-10H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111545496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).