1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C21H38N4O2 — CID 111400697

IUPAC1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C21H38N4O2/c1-18(2)17-26-14-6-12-23-21(22-3)24-16-19-8-10-20(11-9-19)27-15-7-13-25(4)5/h8-11,18H,6-7,12-17H2,1-5H3,(H2,22,23,24)
InChIKeyAWGWCQFPBGJVGP-UHFFFAOYSA-N
MW378.56 g/mol
LogP2.74
Rot. Bonds13

About 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400697) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400697
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C21H38N4O2/c1-18(2)17-26-14-6-12-23-21(22-3)24-16-19-8-10-20(11-9-19)27-15-7-13-25(4)5/h8-11,18H,6-7,12-17H2,1-5H3,(H2,22,23,24)
InChIKeyAWGWCQFPBGJVGP-UHFFFAOYSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.74
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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111130328
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
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-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401137
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400697) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(\NCCCOCC(C)C)NCc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is AWGWCQFPBGJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-18(2)17-26-14-6-12-23-21(22-3)24-16-19-8-10-20(11-9-19)27-15-7-13-25(4)5/h8-11,18H,6-7,12-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 378.56 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).