1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine

C23H41N5 — CID 111070476

IUPAC1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C23H41N5/c1-5-7-12-24-23(26-18-22-10-8-20(3)9-11-22)25-17-21(4)19-28-15-13-27(6-2)14-16-28/h8-11,21H,5-7,12-19H2,1-4H3,(H2,24,25,26)
InChIKeyWLHHFVCJGRZWRY-UHFFFAOYSA-N
MW387.62 g/mol
LogP3.10
Rot. Bonds10

About 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111070476) has the molecular formula C23H41N5 and a molecular weight of 387.62 g/mol. Its IUPAC name is 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111070476
Molecular FormulaC23H41N5
Molecular Weight387.62 g/mol
Exact Mass387.34
IUPAC Name1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1
InChIInChI=1S/C23H41N5/c1-5-7-12-24-23(26-18-22-10-8-20(3)9-11-22)25-17-21(4)19-28-15-13-27(6-2)14-16-28/h8-11,21H,5-7,12-19H2,1-4H3,(H2,24,25,26)
InChIKeyWLHHFVCJGRZWRY-UHFFFAOYSA-N
XLogP3.10
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 53.10
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-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892965
1-butyl-3-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111752565
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111070476) is 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCC(C)CN1CCN(CC)CC1.
What is the InChIKey of 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is WLHHFVCJGRZWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5/c1-5-7-12-24-23(26-18-22-10-8-20(3)9-11-22)25-17-21(4)19-28-15-13-27(6-2)14-16-28/h8-11,21H,5-7,12-19H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 387.62 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111070476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).