2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine

C19H34N4 — CID 111161689

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccccc1CN(C)C)NCC
InChIInChI=1S/C19H34N4/c1-5-7-8-11-14-21-19(20-6-2)22-15-17-12-9-10-13-18(17)16-23(3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3,(H2,20,21,22)
InChIKeyBYXYUXFUCQILNB-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.38
Rot. Bonds10

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine (PubChem CID 111161689) has the molecular formula C19H34N4 and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
PubChem CID111161689
Molecular FormulaC19H34N4
Molecular Weight318.51 g/mol
Exact Mass318.28
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccccc1CN(C)C)NCC
InChIInChI=1S/C19H34N4/c1-5-7-8-11-14-21-19(20-6-2)22-15-17-12-9-10-13-18(17)16-23(3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3,(H2,20,21,22)
InChIKeyBYXYUXFUCQILNB-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
1-ethyl-3-hexyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111161924
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 110966760
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111130521
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891517
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine (CID 111161689) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine is CCCCCCN/C(=N/Cc1ccccc1CN(C)C)NCC.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine?
The InChIKey is BYXYUXFUCQILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4/c1-5-7-8-11-14-21-19(20-6-2)22-15-17-12-9-10-13-18(17)16-23(3)4/h9-10,12-13H,5-8,11,14-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine has a molecular weight of 318.51 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine is sourced from PubChem (CID 111161689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).