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

C16H36N4O — CID 111945059

IUPAC1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(CC(C)C)N(C)C
InChIInChI=1S/C16H36N4O/c1-7-21-11-9-8-10-18-16(17-4)19-13-15(20(5)6)12-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeySOICBBTVSHDEDA-UHFFFAOYSA-N
MW300.49 g/mol
LogP1.94
Rot. Bonds11

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

1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111945059) has the molecular formula C16H36N4O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111945059
Molecular FormulaC16H36N4O
Molecular Weight300.49 g/mol
Exact Mass300.29
IUPAC Name1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCC(CC(C)C)N(C)C
InChIInChI=1S/C16H36N4O/c1-7-21-11-9-8-10-18-16(17-4)19-13-15(20(5)6)12-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeySOICBBTVSHDEDA-UHFFFAOYSA-N
XLogP1.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.94
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-(4-ethoxybutyl)-2-methylguanidine
CID 111945531
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718688
1-[2-(dimethylamino)-4-methylpentyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653392
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944556
1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976594
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111945059) is 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCC(CC(C)C)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is SOICBBTVSHDEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O/c1-7-21-11-9-8-10-18-16(17-4)19-13-15(20(5)6)12-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 300.49 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-methylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111945059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).