1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

C23H41N5O — CID 111640958

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCCC(C)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H41N5O/c1-6-27-13-15-28(16-14-27)18-19(2)17-26-23(24-4)25-12-11-20(3)21-7-9-22(29-5)10-8-21/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyDJHRRSSHXZLKHF-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.63
Rot. Bonds10

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111640958) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111640958
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCCC(C)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H41N5O/c1-6-27-13-15-28(16-14-27)18-19(2)17-26-23(24-4)25-12-11-20(3)21-7-9-22(29-5)10-8-21/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26)
InChIKeyDJHRRSSHXZLKHF-UHFFFAOYSA-N
XLogP2.63
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641492
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679128
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111292031
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111641143
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111641144
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229595

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111640958) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is CCN1CCN(CC(C)CN/C(=N\C)NCCC(C)c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is DJHRRSSHXZLKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-6-27-13-15-28(16-14-27)18-19(2)17-26-23(24-4)25-12-11-20(3)21-7-9-22(29-5)10-8-21/h7-10,19-20H,6,11-18H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 403.62 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111640958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).