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

C21H30N4O — CID 110954500

IUPAC1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-22-21(23-16-18-8-5-4-6-9-18)24-17-19-10-12-20(13-11-19)26-15-7-14-25(2)3/h4-6,8-13H,7,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyHWTFHNHBVWDNDV-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.88
Rot. Bonds9

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

1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine (PubChem CID 110954500) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
PubChem CID110954500
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C21H30N4O/c1-22-21(23-16-18-8-5-4-6-9-18)24-17-19-10-12-20(13-11-19)26-15-7-14-25(2)3/h4-6,8-13H,7,14-17H2,1-3H3,(H2,22,23,24)
InChIKeyHWTFHNHBVWDNDV-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.88
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-[[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-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856110
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949845
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111130328
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111693795
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400697
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine (CID 110954500) is 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1)NCc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
The InChIKey is HWTFHNHBVWDNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-22-21(23-16-18-8-5-4-6-9-18)24-17-19-10-12-20(13-11-19)26-15-7-14-25(2)3/h4-6,8-13H,7,14-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine?
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine has a molecular weight of 354.50 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110954500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).