2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine

C17H28N4O2 — CID 111802064

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2CCCN(C)C2)cc1OC
InChIInChI=1S/C17H28N4O2/c1-21-8-4-5-14(12-21)11-20-17(18)19-10-13-6-7-15(22-2)16(9-13)23-3/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H3,18,19,20)
InChIKeyPGUKZAFMVGHPPU-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.45
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 111802064) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID111802064
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2CCCN(C)C2)cc1OC
InChIInChI=1S/C17H28N4O2/c1-21-8-4-5-14(12-21)11-20-17(18)19-10-13-6-7-15(22-2)16(9-13)23-3/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H3,18,19,20)
InChIKeyPGUKZAFMVGHPPU-UHFFFAOYSA-N
XLogP1.45
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111094823
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 130158112
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]guanidine;hydroiodide
CID 111752515
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805911
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]guanidine
CID 111032722

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 111802064) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC2CCCN(C)C2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is PGUKZAFMVGHPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-21-8-4-5-14(12-21)11-20-17(18)19-10-13-6-7-15(22-2)16(9-13)23-3/h6-7,9,14H,4-5,8,10-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 320.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111802064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).