1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C26H31N5O — CID 111061867

IUPAC1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c1-32-25-14-8-7-13-24(25)29-26(27)28-19-21-9-5-6-10-22(21)20-30-15-17-31(18-16-30)23-11-3-2-4-12-23/h2-14H,15-20H2,1H3,(H3,27,28,29)
InChIKeyFBICSGFWDFCTCO-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.94
Rot. Bonds7

About 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111061867) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111061867
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H31N5O/c1-32-25-14-8-7-13-24(25)29-26(27)28-19-21-9-5-6-10-22(21)20-30-15-17-31(18-16-30)23-11-3-2-4-12-23/h2-14H,15-20H2,1H3,(H3,27,28,29)
InChIKeyFBICSGFWDFCTCO-UHFFFAOYSA-N
XLogP3.94
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.94
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-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
1-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065973

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111061867) is 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is COc1ccccc1N/C(N)=N/Cc1ccccc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is FBICSGFWDFCTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-32-25-14-8-7-13-24(25)29-26(27)28-19-21-9-5-6-10-22(21)20-30-15-17-31(18-16-30)23-11-3-2-4-12-23/h2-14H,15-20H2,1H3,(H3,27,28,29).
What are the key properties of 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111061867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).