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

C23H33N5O — CID 111062287

IUPAC1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C23H33N5O/c1-19-8-7-9-20(18-19)28-16-14-27(15-17-28)13-6-5-12-25-23(24)26-21-10-3-4-11-22(21)29-2/h3-4,7-11,18H,5-6,12-17H2,1-2H3,(H3,24,25,26)
InChIKeyXJSSTKWBIZHAKO-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.33
Rot. Bonds8

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

1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (PubChem CID 111062287) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
PubChem CID111062287
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESCOc1ccccc1N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C23H33N5O/c1-19-8-7-9-20(18-19)28-16-14-27(15-17-28)13-6-5-12-25-23(24)26-21-10-3-4-11-22(21)29-2/h3-4,7-11,18H,5-6,12-17H2,1-2H3,(H3,24,25,26)
InChIKeyXJSSTKWBIZHAKO-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-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
3-[4-(3-methylphenyl)piperazin-1-yl]propyl N-(2-methoxyphenyl)carbamate
CID 58904664
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
CID 111082407
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-methoxyphenyl)guanidine
CID 111059105
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111062348
3-(4-phenylpiperazin-1-yl)propyl N-(2-methoxyphenyl)carbamate
CID 58904598
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The IUPAC name of 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (CID 111062287) is 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is COc1ccccc1N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The InChIKey is XJSSTKWBIZHAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-19-8-7-9-20(18-19)28-16-14-27(15-17-28)13-6-5-12-25-23(24)26-21-10-3-4-11-22(21)29-2/h3-4,7-11,18H,5-6,12-17H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
1-(2-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-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is sourced from PubChem (CID 111062287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).