1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine

C20H35N5 — CID 110950714

IUPAC1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C20H35N5/c1-4-24-14-16-25(17-15-24)13-9-8-12-22-20(21-2)23(3)18-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,21,22)
InChIKeyQMOBADLPZBUQOE-UHFFFAOYSA-N
MW345.53 g/mol
LogP2.11
Rot. Bonds8

About 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine

1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine (PubChem CID 110950714) has the molecular formula C20H35N5 and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
PubChem CID110950714
Molecular FormulaC20H35N5
Molecular Weight345.53 g/mol
Exact Mass345.29
IUPAC Name1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
SMILESCCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2)CC1
InChIInChI=1S/C20H35N5/c1-4-24-14-16-25(17-15-24)13-9-8-12-22-20(21-2)23(3)18-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,21,22)
InChIKeyQMOBADLPZBUQOE-UHFFFAOYSA-N
XLogP2.11
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1-benzyl-1,2-dimethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110951912
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273744
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111307402
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111285864
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111285241

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine?
The IUPAC name of 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine (CID 110950714) is 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine is CCN1CCN(CCCCN/C(=N/C)N(C)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine?
The InChIKey is QMOBADLPZBUQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-4-24-14-16-25(17-15-24)13-9-8-12-22-20(21-2)23(3)18-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,21,22).
What are the key properties of 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine?
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine has a molecular weight of 345.53 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine is sourced from PubChem (CID 110950714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).