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

C20H35IN4O — CID 111249000

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O.HI/c1-17-9-4-6-13-24(17)14-7-5-12-22-20(21-2)23-16-18-10-8-11-19(15-18)25-3;/h8,10-11,15,17H,4-7,9,12-14,16H2,1-3H3,(H2,21,22,23);1H
InChIKeyQCJFDUDBJGKDQQ-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.63
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111249000) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111249000
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O.HI/c1-17-9-4-6-13-24(17)14-7-5-12-22-20(21-2)23-16-18-10-8-11-19(15-18)25-3;/h8,10-11,15,17H,4-7,9,12-14,16H2,1-3H3,(H2,21,22,23);1H
InChIKeyQCJFDUDBJGKDQQ-UHFFFAOYSA-N
XLogP3.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.63
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-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249886
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111371162
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111371319
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111797049
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
2-methyl-N-[3-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111370976

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111249000) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCCCC1C)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is QCJFDUDBJGKDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-17-9-4-6-13-24(17)14-7-5-12-22-20(21-2)23-16-18-10-8-11-19(15-18)25-3;/h8,10-11,15,17H,4-7,9,12-14,16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111249000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).