1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide

C18H21IN4O — CID 111004724

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C18H20N4O.HI/c1-20-18(21-11-12-23-17-5-3-2-4-6-17)22-14-16-9-7-15(13-19)8-10-16;/h2-10H,11-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyXKMVCJBNADQOBC-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.92
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide

1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004724) has the molecular formula C18H21IN4O and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111004724
Molecular FormulaC18H21IN4O
Molecular Weight436.30 g/mol
Exact Mass436.08
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C18H20N4O.HI/c1-20-18(21-11-12-23-17-5-3-2-4-6-17)22-14-16-9-7-15(13-19)8-10-16;/h2-10H,11-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyXKMVCJBNADQOBC-UHFFFAOYSA-N
XLogP2.92
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403091
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111546323
1-[(4-cyanophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171391
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111833055

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004724) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is XKMVCJBNADQOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.HI/c1-20-18(21-11-12-23-17-5-3-2-4-6-17)22-14-16-9-7-15(13-19)8-10-16;/h2-10H,11-12,14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).