1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C23H41N5 — CID 111892147

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C23H41N5/c1-19(18-28-15-13-27(6)14-16-28)17-26-22(24-5)25-12-11-20-7-9-21(10-8-20)23(2,3)4/h7-10,19H,11-18H2,1-6H3,(H2,24,25,26)
InChIKeyQIVUUPFTKYJMCR-UHFFFAOYSA-N
MW387.62 g/mol
LogP2.58
Rot. Bonds7

About 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111892147) has the molecular formula C23H41N5 and a molecular weight of 387.62 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111892147
Molecular FormulaC23H41N5
Molecular Weight387.62 g/mol
Exact Mass387.34
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCC(C)CN1CCN(C)CC1
InChIInChI=1S/C23H41N5/c1-19(18-28-15-13-27(6)14-16-28)17-26-22(24-5)25-12-11-20-7-9-21(10-8-20)23(2,3)4/h7-10,19H,11-18H2,1-6H3,(H2,24,25,26)
InChIKeyQIVUUPFTKYJMCR-UHFFFAOYSA-N
XLogP2.58
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111230562
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111215020
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229595
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111563647
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111608009
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[(2-methylphenyl)methyl]guanidine
CID 111359064

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111892147) is 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCC(C)CN1CCN(C)CC1.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is QIVUUPFTKYJMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5/c1-19(18-28-15-13-27(6)14-16-28)17-26-22(24-5)25-12-11-20-7-9-21(10-8-20)23(2,3)4/h7-10,19H,11-18H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 387.62 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111892147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).