1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C23H33N5 — CID 111053403

IUPAC1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CN3CCN(CC)CC3)cc2)c1
InChIInChI=1S/C23H33N5/c1-3-19-6-5-7-22(16-19)26-23(24)25-17-20-8-10-21(11-9-20)18-28-14-12-27(4-2)13-15-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H3,24,25,26)
InChIKeyFRWHWNGTZVLVMY-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.31
Rot. Bonds7

About 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111053403) has the molecular formula C23H33N5 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111053403
Molecular FormulaC23H33N5
Molecular Weight379.55 g/mol
Exact Mass379.27
IUPAC Name1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(CN3CCN(CC)CC3)cc2)c1
InChIInChI=1S/C23H33N5/c1-3-19-6-5-7-22(16-19)26-23(24)25-17-20-8-10-21(11-9-20)18-28-14-12-27(4-2)13-15-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H3,24,25,26)
InChIKeyFRWHWNGTZVLVMY-UHFFFAOYSA-N
XLogP3.31
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.31
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-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111087103
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127
2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111053403) is 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(CN3CCN(CC)CC3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is FRWHWNGTZVLVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5/c1-3-19-6-5-7-22(16-19)26-23(24)25-17-20-8-10-21(11-9-20)18-28-14-12-27(4-2)13-15-28/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 379.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111053403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).