1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C21H36N4O3 — CID 111646164

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C21H36N4O3/c1-22-21(23-11-5-12-27-15-17-10-13-28-16-17)24-14-20(25(2)3)18-6-8-19(26-4)9-7-18/h6-9,17,20H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyLZKIEBRDPWMFQF-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.91
Rot. Bonds11

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646164) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111646164
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(c1ccc(OC)cc1)N(C)C
InChIInChI=1S/C21H36N4O3/c1-22-21(23-11-5-12-27-15-17-10-13-28-16-17)24-14-20(25(2)3)18-6-8-19(26-4)9-7-18/h6-9,17,20H,5,10-16H2,1-4H3,(H2,22,23,24)
InChIKeyLZKIEBRDPWMFQF-UHFFFAOYSA-N
XLogP1.91
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.91
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

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111392835
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111755386
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645568
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645744
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646133
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645598
methyl 2-methyl-3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111645665
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388038

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646164) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCC(c1ccc(OC)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is LZKIEBRDPWMFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-22-21(23-11-5-12-27-15-17-10-13-28-16-17)24-14-20(25(2)3)18-6-8-19(26-4)9-7-18/h6-9,17,20H,5,10-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 1.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).