1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine

C23H33N5O — CID 111035085

IUPAC1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
SMILESCOc1ccc(N2CCN(CCC/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H33N5O/c1-18-15-19(2)17-20(16-18)26-23(24)25-9-4-10-27-11-13-28(14-12-27)21-5-7-22(29-3)8-6-21/h5-8,15-17H,4,9-14H2,1-3H3,(H3,24,25,26)
InChIKeyNUNMLTZDHLEAPX-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.25
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine

1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine (PubChem CID 111035085) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
PubChem CID111035085
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
SMILESCOc1ccc(N2CCN(CCC/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H33N5O/c1-18-15-19(2)17-20(16-18)26-23(24)25-9-4-10-27-11-13-28(14-12-27)21-5-7-22(29-3)8-6-21/h5-8,15-17H,4,9-14H2,1-3H3,(H3,24,25,26)
InChIKeyNUNMLTZDHLEAPX-UHFFFAOYSA-N
XLogP3.25
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

N'-(3,5-dimethylphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390295
1-(3,5-dimethylphenyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111023507
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035096
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058922

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine (CID 111035085) is 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine is COc1ccc(N2CCN(CCC/N=C(\N)Nc3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine?
The InChIKey is NUNMLTZDHLEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-18-15-19(2)17-20(16-18)26-23(24)25-9-4-10-27-11-13-28(14-12-27)21-5-7-22(29-3)8-6-21/h5-8,15-17H,4,9-14H2,1-3H3,(H3,24,25,26).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine has a molecular weight of 395.55 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine is sourced from PubChem (CID 111035085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).