2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

C23H39N5O2 — CID 111645242

IUPAC2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-20(27-11-13-28(14-12-27)22-7-4-3-5-8-22)17-26-23(24-2)25-10-6-15-29-18-21-9-16-30-19-21/h3-5,7-8,20-21H,6,9-19H2,1-2H3,(H2,24,25,26)
InChIKeyLAKCSACEAOWCFN-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.81
Rot. Bonds10

About 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111645242) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111645242
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-20(27-11-13-28(14-12-27)22-7-4-3-5-8-22)17-26-23(24-2)25-10-6-15-29-18-21-9-16-30-19-21/h3-5,7-8,20-21H,6,9-19H2,1-2H3,(H2,24,25,26)
InChIKeyLAKCSACEAOWCFN-UHFFFAOYSA-N
XLogP1.81
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.81
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'}

Analyze 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine 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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111646190
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111870093
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642914
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111392989
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642056
2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644531
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111393285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111645242) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCC(C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is LAKCSACEAOWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-20(27-11-13-28(14-12-27)22-7-4-3-5-8-22)17-26-23(24-2)25-10-6-15-29-18-21-9-16-30-19-21/h3-5,7-8,20-21H,6,9-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 417.60 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111645242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).