2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine

C21H30N4O — CID 111100919

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C21H30N4O/c1-16-12-17(2)14-19(13-16)24-21(22)23-15-18-6-8-20(9-7-18)26-11-5-10-25(3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H3,22,23,24)
InChIKeyRPUZOKGMFHUYSQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.56
Rot. Bonds8

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111100919) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111100919
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)c1
InChIInChI=1S/C21H30N4O/c1-16-12-17(2)14-19(13-16)24-21(22)23-15-18-6-8-20(9-7-18)26-11-5-10-25(3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H3,22,23,24)
InChIKeyRPUZOKGMFHUYSQ-UHFFFAOYSA-N
XLogP3.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.56
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-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100951
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906
1-(3,5-dimethylphenyl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061374
1-(cyclobutylmethyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
CID 111100969
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047653
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
CID 111100929
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157
2-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-methoxy-6-methylpyrimidin-2-yl)guanidine
CID 142888271
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine (CID 111100919) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)c1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is RPUZOKGMFHUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16-12-17(2)14-19(13-16)24-21(22)23-15-18-6-8-20(9-7-18)26-11-5-10-25(3)4/h6-9,12-14H,5,10-11,15H2,1-4H3,(H3,22,23,24).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).