1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C23H33N5O2 — CID 111061953

IUPAC1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H33N5O2/c1-29-20-10-11-22(30-2)21(18-20)26-23(24)25-12-6-7-13-27-14-16-28(17-15-27)19-8-4-3-5-9-19/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H3,24,25,26)
InChIKeyIWXOHMPJCCVNIL-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.03
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111061953) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111061953
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C23H33N5O2/c1-29-20-10-11-22(30-2)21(18-20)26-23(24)25-12-6-7-13-27-14-16-28(17-15-27)19-8-4-3-5-9-19/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H3,24,25,26)
InChIKeyIWXOHMPJCCVNIL-UHFFFAOYSA-N
XLogP3.03
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111071042
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066770
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040720
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(2-methoxyphenyl)guanidine
CID 111061989

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111061953) is 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is IWXOHMPJCCVNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-29-20-10-11-22(30-2)21(18-20)26-23(24)25-12-6-7-13-27-14-16-28(17-15-27)19-8-4-3-5-9-19/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 411.55 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111061953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).