1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

C22H33IN4O — CID 111170884

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(25-17-15-19-11-13-21(27-3)14-12-19)24-16-7-8-18-26(2)20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyCRSYGZXUWIWKFU-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.94
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (PubChem CID 111170884) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
PubChem CID111170884
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)c1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(25-17-15-19-11-13-21(27-3)14-12-19)24-16-7-8-18-26(2)20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyCRSYGZXUWIWKFU-UHFFFAOYSA-N
XLogP3.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.94
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-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (CID 111170884) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)c1ccccc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The InChIKey is CRSYGZXUWIWKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-23-22(25-17-15-19-11-13-21(27-3)14-12-19)24-16-7-8-18-26(2)20-9-5-4-6-10-20;/h4-6,9-14H,7-8,15-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.94, 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-(N-methylanilino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).