1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

C22H39N5O2 — CID 111679128

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)CC1
InChIInChI=1S/C22H39N5O2/c1-6-26-10-12-27(13-11-26)17-18(2)15-24-22(23-4)25-16-19(3)29-21-9-7-8-20(14-21)28-5/h7-9,14,18-19H,6,10-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyJKVMVXPKPNYURQ-UHFFFAOYSA-N
MW405.59 g/mol
LogP1.90
Rot. Bonds10

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (PubChem CID 111679128) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
PubChem CID111679128
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)CC1
InChIInChI=1S/C22H39N5O2/c1-6-26-10-12-27(13-11-26)17-18(2)15-24-22(23-4)25-16-19(3)29-21-9-7-8-20(14-21)28-5/h7-9,14,18-19H,6,10-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyJKVMVXPKPNYURQ-UHFFFAOYSA-N
XLogP1.90
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346957
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679349
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640958
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682060
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111679775
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111679503
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111346605
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679477

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (CID 111679128) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is CCN1CCN(CC(C)CN/C(=N\C)NCC(C)Oc2cccc(OC)c2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The InChIKey is JKVMVXPKPNYURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-6-26-10-12-27(13-11-26)17-18(2)15-24-22(23-4)25-16-19(3)29-21-9-7-8-20(14-21)28-5/h7-9,14,18-19H,6,10-13,15-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine has a molecular weight of 405.59 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111679128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).