2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C21H35N3O3 — CID 111645744

IUPAC2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NCCCOCC1CCOC1
InChIInChI=1S/C21H35N3O3/c1-18-6-8-20(9-7-18)27-14-4-3-11-23-21(22-2)24-12-5-13-25-16-19-10-15-26-17-19/h6-9,19H,3-5,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyLCRPNZIZXUYABR-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.76
Rot. Bonds12

About 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645744) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645744
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NCCCOCC1CCOC1
InChIInChI=1S/C21H35N3O3/c1-18-6-8-20(9-7-18)27-14-4-3-11-23-21(22-2)24-12-5-13-25-16-19-10-15-26-17-19/h6-9,19H,3-5,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyLCRPNZIZXUYABR-UHFFFAOYSA-N
XLogP2.76
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645598
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111646662
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648403
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645744) is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(/NCCCCOc1ccc(C)cc1)NCCCOCC1CCOC1.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is LCRPNZIZXUYABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-18-6-8-20(9-7-18)27-14-4-3-11-23-21(22-2)24-12-5-13-25-16-19-10-15-26-17-19/h6-9,19H,3-5,10-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).