1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine

C19H34N4O — CID 111130328

IUPAC1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C19H34N4O/c1-5-6-7-13-21-19(20-2)22-16-17-9-11-18(12-10-17)24-15-8-14-23(3)4/h9-12H,5-8,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyLNBKZMQQJXPPKE-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.87
Rot. Bonds11

About 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine (PubChem CID 111130328) has the molecular formula C19H34N4O and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
PubChem CID111130328
Molecular FormulaC19H34N4O
Molecular Weight334.51 g/mol
Exact Mass334.27
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C19H34N4O/c1-5-6-7-13-21-19(20-2)22-16-17-9-11-18(12-10-17)24-15-8-14-23(3)4/h9-12H,5-8,13-16H2,1-4H3,(H2,20,21,22)
InChIKeyLNBKZMQQJXPPKE-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.87
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-(2-butoxyethoxy)ethyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111693795
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400697
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
4-[[[N-[2-(4-butoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875048
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410081
1-[7-(dimethylamino)heptyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410294

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine (CID 111130328) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine?
The InChIKey is LNBKZMQQJXPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O/c1-5-6-7-13-21-19(20-2)22-16-17-9-11-18(12-10-17)24-15-8-14-23(3)4/h9-12H,5-8,13-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine?
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine has a molecular weight of 334.51 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111130328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).