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

C24H34N4O — CID 111856110

IUPAC1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCCCN(C)C)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C24H34N4O/c1-25-23(27-19-24(14-15-24)21-8-5-4-6-9-21)26-18-20-10-12-22(13-11-20)29-17-7-16-28(2)3/h4-6,8-13H,7,14-19H2,1-3H3,(H2,25,26,27)
InChIKeyWPSNELNHLIMRJP-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.41
Rot. Bonds10

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

1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111856110) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111856110
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCCCN(C)C)cc1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C24H34N4O/c1-25-23(27-19-24(14-15-24)21-8-5-4-6-9-21)26-18-20-10-12-22(13-11-20)29-17-7-16-28(2)3/h4-6,8-13H,7,14-19H2,1-3H3,(H2,25,26,27)
InChIKeyWPSNELNHLIMRJP-UHFFFAOYSA-N
XLogP3.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.41
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-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-[7-(dimethylamino)heptyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855710
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856762
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111638161
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-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856949
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111856721

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111856110) is 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(/NCc1ccc(OCCCN(C)C)cc1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is WPSNELNHLIMRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-25-23(27-19-24(14-15-24)21-8-5-4-6-9-21)26-18-20-10-12-22(13-11-20)29-17-7-16-28(2)3/h4-6,8-13H,7,14-19H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 394.56 g/mol, XLogP of 3.41, 10 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-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111856110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).