1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

C21H30N4O2 — CID 111680068

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H30N4O2/c1-16(27-20-8-6-7-19(13-20)26-5)14-23-21(22-2)24-15-17-9-11-18(12-10-17)25(3)4/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyYVKFTNKCWXPSRF-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.89
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine

1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (PubChem CID 111680068) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
PubChem CID111680068
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(N(C)C)cc1)NCC(C)Oc1cccc(OC)c1
InChIInChI=1S/C21H30N4O2/c1-16(27-20-8-6-7-19(13-20)26-5)14-23-21(22-2)24-15-17-9-11-18(12-10-17)25(3)4/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyYVKFTNKCWXPSRF-UHFFFAOYSA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
methyl 2-methoxy-5-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111679951
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111678929
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111679974
1-[[3-(dimethylamino)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182554
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(3-methoxyphenoxy)propyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111679702
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111681528

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine (CID 111680068) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1ccc(N(C)C)cc1)NCC(C)Oc1cccc(OC)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
The InChIKey is YVKFTNKCWXPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16(27-20-8-6-7-19(13-20)26-5)14-23-21(22-2)24-15-17-9-11-18(12-10-17)25(3)4/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine has a molecular weight of 370.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111680068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).