1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine

C17H38N4O — CID 111945531

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C(CC)CC)N(C)C
InChIInChI=1S/C17H38N4O/c1-7-15(8-2)16(21(5)6)14-20-17(18-4)19-12-10-11-13-22-9-3/h15-16H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyGMFXVHXJTLOLMZ-UHFFFAOYSA-N
MW314.52 g/mol
LogP2.33
Rot. Bonds12

About 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111945531) has the molecular formula C17H38N4O and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111945531
Molecular FormulaC17H38N4O
Molecular Weight314.52 g/mol
Exact Mass314.30
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(C(CC)CC)N(C)C
InChIInChI=1S/C17H38N4O/c1-7-15(8-2)16(21(5)6)14-20-17(18-4)19-12-10-11-13-22-9-3/h15-16H,7-14H2,1-6H3,(H2,18,19,20)
InChIKeyGMFXVHXJTLOLMZ-UHFFFAOYSA-N
XLogP2.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405358
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976604
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945059
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408382
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-3-ethylpentyl]-2-methylguanidine
CID 111869570
1-[2-(dimethylamino)-3-ethylpentyl]-2,3-dimethylguanidine
CID 110927065
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944556
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111945531) is 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(C(CC)CC)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is GMFXVHXJTLOLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O/c1-7-15(8-2)16(21(5)6)14-20-17(18-4)19-12-10-11-13-22-9-3/h15-16H,7-14H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 314.52 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111945531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).