1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C22H31N5 — CID 111061935

IUPAC1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H31N5/c1-19-9-11-20(12-10-19)25-22(23)24-13-5-6-14-26-15-17-27(18-16-26)21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-18H2,1H3,(H3,23,24,25)
InChIKeyKHALRXAWHUNBNJ-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.32
Rot. Bonds7

About 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111061935) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111061935
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H31N5/c1-19-9-11-20(12-10-19)25-22(23)24-13-5-6-14-26-15-17-27(18-16-26)21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-18H2,1H3,(H3,23,24,25)
InChIKeyKHALRXAWHUNBNJ-UHFFFAOYSA-N
XLogP3.32
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-phenylguanidine
CID 111108252
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
N-(4-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
CID 19661863
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059029
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111061935) is 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is Cc1ccc(N/C(N)=N/CCCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is KHALRXAWHUNBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-19-9-11-20(12-10-19)25-22(23)24-13-5-6-14-26-15-17-27(18-16-26)21-7-3-2-4-8-21/h2-4,7-12H,5-6,13-18H2,1H3,(H3,23,24,25).
What are the key properties of 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 365.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111061935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).