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

C18H33IN4O — CID 111216996

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1OC.I
InChIInChI=1S/C18H32N4O.HI/c1-15(2)22(4)13-9-8-12-20-18(19-3)21-14-16-10-6-7-11-17(16)23-5;/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyQIIPWLNFJUIRDN-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.10
Rot. Bonds9

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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (PubChem CID 111216996) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
PubChem CID111216996
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1OC.I
InChIInChI=1S/C18H32N4O.HI/c1-15(2)22(4)13-9-8-12-20-18(19-3)21-14-16-10-6-7-11-17(16)23-5;/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyQIIPWLNFJUIRDN-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.10
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-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111865714
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111217416
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide (CID 111216996) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is C/N=C(\NCCCCN(C)C(C)C)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
The InChIKey is QIIPWLNFJUIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-15(2)22(4)13-9-8-12-20-18(19-3)21-14-16-10-6-7-11-17(16)23-5;/h6-7,10-11,15H,8-9,12-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111216996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).