2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H32IN3O3 — CID 111171712

IUPAC2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-16(11-12-17-9-7-6-8-10-17)25-22(23-2)24-15-18-13-20(27-4)21(28-5)14-19(18)26-3;/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,23,24,25);1H
InChIKeyVIUANRLVNLXGCM-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.02
Rot. Bonds9

About 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111171712) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111171712
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1OC)NC(C)CCc1ccccc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-16(11-12-17-9-7-6-8-10-17)25-22(23-2)24-15-18-13-20(27-4)21(28-5)14-19(18)26-3;/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,23,24,25);1H
InChIKeyVIUANRLVNLXGCM-UHFFFAOYSA-N
XLogP4.02
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.02
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-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171902
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111719082
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171806
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171807

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111171712) is 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)cc1OC)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VIUANRLVNLXGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-16(11-12-17-9-7-6-8-10-17)25-22(23-2)24-15-18-13-20(27-4)21(28-5)14-19(18)26-3;/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111171712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).