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

C21H29IN4O — CID 111805905

IUPAC1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)cc2)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-11-13-25(14-12-16)19-7-3-17(4-8-19)15-23-21(22)24-18-5-9-20(26-2)10-6-18;/h3-10,16H,11-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyKBWHUWJIUBMBLU-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.48
Rot. Bonds5

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

1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111805905) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111805905
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)cc2)cc1.I
InChIInChI=1S/C21H28N4O.HI/c1-16-11-13-25(14-12-16)19-7-3-17(4-8-19)15-23-21(22)24-18-5-9-20(26-2)10-6-18;/h3-10,16H,11-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyKBWHUWJIUBMBLU-UHFFFAOYSA-N
XLogP4.48
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
N'-(4-methoxyphenyl)-N-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108987256
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111059244
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805911
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069416
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111805905) is 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(N3CCC(C)CC3)cc2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KBWHUWJIUBMBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-16-11-13-25(14-12-16)19-7-3-17(4-8-19)15-23-21(22)24-18-5-9-20(26-2)10-6-18;/h3-10,16H,11-15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111805905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).