1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

C16H27N5 — CID 110915955

IUPAC1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(N)=N/C)CC1
InChIInChI=1S/C16H27N5/c1-3-20-8-10-21(11-9-20)13-15-7-5-4-6-14(15)12-19-16(17)18-2/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19)
InChIKeyHBHLUXIQWFOMHX-UHFFFAOYSA-N
MW289.43 g/mol
LogP0.86
Rot. Bonds5

About 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine

1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 110915955) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID110915955
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN1CCN(Cc2ccccc2CN/C(N)=N/C)CC1
InChIInChI=1S/C16H27N5/c1-3-20-8-10-21(11-9-20)13-15-7-5-4-6-14(15)12-19-16(17)18-2/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19)
InChIKeyHBHLUXIQWFOMHX-UHFFFAOYSA-N
XLogP0.86
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 50.86
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

2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915687
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134770
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977227
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340331
3-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119901656
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953157

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine (CID 110915955) is 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is CCN1CCN(Cc2ccccc2CN/C(N)=N/C)CC1.
What is the InChIKey of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is HBHLUXIQWFOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-3-20-8-10-21(11-9-20)13-15-7-5-4-6-14(15)12-19-16(17)18-2/h4-7H,3,8-13H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine?
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 289.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).