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

C23H37N5O3 — CID 111646190

IUPAC2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-24-23(25-10-5-16-30-18-20-9-17-31-19-20)26-11-8-22(29)28-14-12-27(13-15-28)21-6-3-2-4-7-21/h2-4,6-7,20H,5,8-19H2,1H3,(H2,24,25,26)
InChIKeyBHQQUMFYAOSVQM-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.33
Rot. Bonds10

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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111646190) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111646190
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-24-23(25-10-5-16-30-18-20-9-17-31-19-20)26-11-8-22(29)28-14-12-27(13-15-28)21-6-3-2-4-7-21/h2-4,6-7,20H,5,8-19H2,1H3,(H2,24,25,26)
InChIKeyBHQQUMFYAOSVQM-UHFFFAOYSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.33
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

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111645686
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111645242
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111393285
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111646194
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111647744
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111646193
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111646190) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BHQQUMFYAOSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-24-23(25-10-5-16-30-18-20-9-17-31-19-20)26-11-8-22(29)28-14-12-27(13-15-28)21-6-3-2-4-7-21/h2-4,6-7,20H,5,8-19H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 1.33, 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-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111646190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).