1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

C19H35IN4O — CID 111169076

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H34N4O.HI/c1-16(2)23(4)15-7-6-13-21-19(20-3)22-14-12-17-8-10-18(24-5)11-9-17;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyONRKSCBHWDOURV-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.14
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (PubChem CID 111169076) has the molecular formula C19H35IN4O and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
PubChem CID111169076
Molecular FormulaC19H35IN4O
Molecular Weight462.42 g/mol
Exact Mass462.19
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H34N4O.HI/c1-16(2)23(4)15-7-6-13-21-19(20-3)22-14-12-17-8-10-18(24-5)11-9-17;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyONRKSCBHWDOURV-UHFFFAOYSA-N
XLogP3.14
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.14
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-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111214321
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111170884
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111214726
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (CID 111169076) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The InChIKey is ONRKSCBHWDOURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O.HI/c1-16(2)23(4)15-7-6-13-21-19(20-3)22-14-12-17-8-10-18(24-5)11-9-17;/h8-11,16H,6-7,12-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide has a molecular weight of 462.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111169076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).