1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide

C21H30IN3O2 — CID 111272740

IUPAC1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccccc1OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-16(19-8-6-7-9-20(19)26-5)14-23-21(22-2)24(3)15-17-10-12-18(25-4)13-11-17;/h6-13,16H,14-15H2,1-5H3,(H,22,23);1H
InChIKeyJDNONBFVWXRVIF-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.13
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111272740) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111272740
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccccc1OC)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-16(19-8-6-7-9-20(19)26-5)14-23-21(22-2)24(3)15-17-10-12-18(25-4)13-11-17;/h6-13,16H,14-15H2,1-5H3,(H,22,23);1H
InChIKeyJDNONBFVWXRVIF-UHFFFAOYSA-N
XLogP4.13
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine
CID 111272741
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271356
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271917

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide (CID 111272740) is 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC(C)c1ccccc1OC)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JDNONBFVWXRVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-16(19-8-6-7-9-20(19)26-5)14-23-21(22-2)24(3)15-17-10-12-18(25-4)13-11-17;/h6-13,16H,14-15H2,1-5H3,(H,22,23);1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111272740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).