1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine

C17H29N5 — CID 110952590

IUPAC1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
SMILESCCN1CCN(CCN/C(=N/C)NCc2ccccc2)CC1
InChIInChI=1S/C17H29N5/c1-3-21-11-13-22(14-12-21)10-9-19-17(18-2)20-15-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H2,18,19,20)
InChIKeyZEBXXRDPOZHBSC-UHFFFAOYSA-N
MW303.45 g/mol
LogP0.99
Rot. Bonds6

About 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine

1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine (PubChem CID 110952590) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
PubChem CID110952590
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
SMILESCCN1CCN(CCN/C(=N/C)NCc2ccccc2)CC1
InChIInChI=1S/C17H29N5/c1-3-21-11-13-22(14-12-21)10-9-19-17(18-2)20-15-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H2,18,19,20)
InChIKeyZEBXXRDPOZHBSC-UHFFFAOYSA-N
XLogP0.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 50.99
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-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-benzyl-3-[4-(4-benzylpiperazin-1-yl)butyl]-2-methylguanidine
CID 110954076
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
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-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111136045

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine (CID 110952590) is 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine is CCN1CCN(CCN/C(=N/C)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
The InChIKey is ZEBXXRDPOZHBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-3-21-11-13-22(14-12-21)10-9-19-17(18-2)20-15-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine?
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine has a molecular weight of 303.45 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110952590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).