1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

C16H28IN3O2 — CID 111044421

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(CCN/C(N)=N/CCC(C)C)c1.I
InChIInChI=1S/C16H27N3O2.HI/c1-12(2)7-9-18-16(17)19-10-8-13-11-14(20-3)5-6-15(13)21-4;/h5-6,11-12H,7-10H2,1-4H3,(H3,17,18,19);1H
InChIKeyCXZQWNOSYNRCFI-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.81
Rot. Bonds8

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111044421) has the molecular formula C16H28IN3O2 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111044421
Molecular FormulaC16H28IN3O2
Molecular Weight421.32 g/mol
Exact Mass421.12
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(CCN/C(N)=N/CCC(C)C)c1.I
InChIInChI=1S/C16H27N3O2.HI/c1-12(2)7-9-18-16(17)19-10-8-13-11-14(20-3)5-6-15(13)21-4;/h5-6,11-12H,7-10H2,1-4H3,(H3,17,18,19);1H
InChIKeyCXZQWNOSYNRCFI-UHFFFAOYSA-N
XLogP2.81
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977290
2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080340
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385
2-(2-methoxyethyl)-1-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 110913472
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]propanamide;hydrochloride
CID 119279764
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
CID 142011662
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
1-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 103646263
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 111044421) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is COc1ccc(OC)c(CCN/C(N)=N/CCC(C)C)c1.I.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is CXZQWNOSYNRCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.HI/c1-12(2)7-9-18-16(17)19-10-8-13-11-14(20-3)5-6-15(13)21-4;/h5-6,11-12H,7-10H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 421.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111044421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).