1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

C23H33N5O — CID 111062285

IUPAC1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCCN2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C23H33N5O/c1-19-7-5-9-21(17-19)28-15-13-27(14-16-28)12-4-3-11-25-23(24)26-20-8-6-10-22(18-20)29-2/h5-10,17-18H,3-4,11-16H2,1-2H3,(H3,24,25,26)
InChIKeyINGMYJNQOGBPNZ-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.33
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (PubChem CID 111062285) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
PubChem CID111062285
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CCCCN2CCN(c3cccc(C)c3)CC2)c1
InChIInChI=1S/C23H33N5O/c1-19-7-5-9-21(17-19)28-15-13-27(14-16-28)12-4-3-11-25-23(24)26-20-8-6-10-22(18-20)29-2/h5-10,17-18H,3-4,11-16H2,1-2H3,(H3,24,25,26)
InChIKeyINGMYJNQOGBPNZ-UHFFFAOYSA-N
XLogP3.33
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058922
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
N-(3-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109029405
1-(3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023497
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
1-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (CID 111062285) is 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is COc1cccc(N/C(N)=N/CCCCN2CCN(c3cccc(C)c3)CC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The InChIKey is INGMYJNQOGBPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-19-7-5-9-21(17-19)28-15-13-27(14-16-28)12-4-3-11-25-23(24)26-20-8-6-10-22(18-20)29-2/h5-10,17-18H,3-4,11-16H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is sourced from PubChem (CID 111062285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).