1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C16H35N3O3 — CID 111971648

IUPAC1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCCCOCCOC)NCCOCCC(C)C
InChIInChI=1S/C16H35N3O3/c1-15(2)7-11-22-12-9-19-16(17-3)18-8-5-6-10-21-14-13-20-4/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyOXMZWDDQKWCFGD-UHFFFAOYSA-N
MW317.47 g/mol
LogP1.66
Rot. Bonds14

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 111971648) has the molecular formula C16H35N3O3 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID111971648
Molecular FormulaC16H35N3O3
Molecular Weight317.47 g/mol
Exact Mass317.27
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCCCOCCOC)NCCOCCC(C)C
InChIInChI=1S/C16H35N3O3/c1-15(2)7-11-22-12-9-19-16(17-3)18-8-5-6-10-21-14-13-20-4/h15H,5-14H2,1-4H3,(H2,17,18,19)
InChIKeyOXMZWDDQKWCFGD-UHFFFAOYSA-N
XLogP1.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 51.66
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

1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine
CID 111126129
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-(2-methoxyethyl)-2-methyl-3-(7-methyloctyl)guanidine
CID 110941010
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203382
1-[2-(2-methoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939828
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 111971648) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\NCCCCOCCOC)NCCOCCC(C)C.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is OXMZWDDQKWCFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O3/c1-15(2)7-11-22-12-9-19-16(17-3)18-8-5-6-10-21-14-13-20-4/h15H,5-14H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 317.47 g/mol, XLogP of 1.66, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 111971648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).