1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide

C20H28IN3O — CID 111271884

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-21-20(22-15-7-10-17-8-5-4-6-9-17)23(2)16-18-11-13-19(24-3)14-12-18;/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,21,22);1H
InChIKeyXLBXZLOIPWPCCO-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.95
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111271884) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111271884
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H27N3O.HI/c1-21-20(22-15-7-10-17-8-5-4-6-9-17)23(2)16-18-11-13-19(24-3)14-12-18;/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,21,22);1H
InChIKeyXLBXZLOIPWPCCO-UHFFFAOYSA-N
XLogP3.95
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272071
N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111271260
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111271884) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is XLBXZLOIPWPCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-21-20(22-15-7-10-17-8-5-4-6-9-17)23(2)16-18-11-13-19(24-3)14-12-18;/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3,(H,21,22);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111271884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).