1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C21H28N4O — CID 111036630

IUPAC1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccccc2CN2CCCCC2)c1
InChIInChI=1S/C21H28N4O/c1-26-20-11-7-10-19(14-20)24-21(22)23-15-17-8-3-4-9-18(17)16-25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyBCEIWDZCEQCMNJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.61
Rot. Bonds6

About 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111036630) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111036630
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccccc2CN2CCCCC2)c1
InChIInChI=1S/C21H28N4O/c1-26-20-11-7-10-19(14-20)24-21(22)23-15-17-8-3-4-9-18(17)16-25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H3,22,23,24)
InChIKeyBCEIWDZCEQCMNJ-UHFFFAOYSA-N
XLogP3.61
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
1-(3-methylphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036631
1-(3-methoxyphenyl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047150
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3-methoxyphenyl)-2-[(6-methyl-2-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110026909
2-[(2-hydroxy-5-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111813337
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111036630) is 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is COc1cccc(N/C(N)=N/Cc2ccccc2CN2CCCCC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BCEIWDZCEQCMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-26-20-11-7-10-19(14-20)24-21(22)23-15-17-8-3-4-9-18(17)16-25-12-5-2-6-13-25/h3-4,7-11,14H,2,5-6,12-13,15-16H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 352.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111036630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).