1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

C23H41N5O2 — CID 111406641

IUPAC1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCCCOCCOC
InChIInChI=1S/C23H41N5O2/c1-21-8-6-9-22(20-21)28-15-13-27(14-16-28)12-5-4-10-25-23(24-2)26-11-7-17-30-19-18-29-3/h6,8-9,20H,4-5,7,10-19H2,1-3H3,(H2,24,25,26)
InChIKeyMDPHSWRODWRVMV-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.12
Rot. Bonds13

About 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (PubChem CID 111406641) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
PubChem CID111406641
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCCCOCCOC
InChIInChI=1S/C23H41N5O2/c1-21-8-6-9-22(20-21)28-15-13-27(14-16-28)12-5-4-10-25-23(24-2)26-11-7-17-30-19-18-29-3/h6,8-9,20H,4-5,7,10-19H2,1-3H3,(H2,24,25,26)
InChIKeyMDPHSWRODWRVMV-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746474
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (CID 111406641) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is C/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCCCOCCOC.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The InChIKey is MDPHSWRODWRVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-21-8-6-9-22(20-21)28-15-13-27(14-16-28)12-5-4-10-25-23(24-2)26-11-7-17-30-19-18-29-3/h6,8-9,20H,4-5,7,10-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is sourced from PubChem (CID 111406641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).