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

C24H37IN4O3 — CID 111767458

IUPAC2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C24H36N4O3.HI/c1-17(19-11-9-8-10-12-19)28-24(2,3)16-27-23(25-4)26-15-18-13-20(29-5)22(31-7)21(14-18)30-6;/h8-14,17,28H,15-16H2,1-7H3,(H2,25,26,27);1H
InChIKeyPUYMVEIJWRAIME-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.12
Rot. Bonds10

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

2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111767458) has the molecular formula C24H37IN4O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111767458
Molecular FormulaC24H37IN4O3
Molecular Weight556.49 g/mol
Exact Mass556.19
IUPAC Name2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C24H36N4O3.HI/c1-17(19-11-9-8-10-12-19)28-24(2,3)16-27-23(25-4)26-15-18-13-20(29-5)22(31-7)21(14-18)30-6;/h8-14,17,28H,15-16H2,1-7H3,(H2,25,26,27);1H
InChIKeyPUYMVEIJWRAIME-UHFFFAOYSA-N
XLogP4.12
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111496215
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-cyclopropyl-2-methyl-3-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111111884
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111502630
2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980654
2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111377267
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111767458) is 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NCC(C)(C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PUYMVEIJWRAIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3.HI/c1-17(19-11-9-8-10-12-19)28-24(2,3)16-27-23(25-4)26-15-18-13-20(29-5)22(31-7)21(14-18)30-6;/h8-14,17,28H,15-16H2,1-7H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(1-phenylethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).