1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

C21H29FN4 — CID 111847343

IUPAC1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESCCN(C)Cc1cccc(CN/C(=N\C)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H29FN4/c1-5-26(4)15-19-8-6-7-17(11-19)13-24-21(23-3)25-14-18-10-9-16(2)20(22)12-18/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyJZMDDQZMEZBCOV-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.45
Rot. Bonds7

About 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111847343) has the molecular formula C21H29FN4 and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
PubChem CID111847343
Molecular FormulaC21H29FN4
Molecular Weight356.49 g/mol
Exact Mass356.24
IUPAC Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESCCN(C)Cc1cccc(CN/C(=N\C)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H29FN4/c1-5-26(4)15-19-8-6-7-17(11-19)13-24-21(23-3)25-14-18-10-9-16(2)20(22)12-18/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25)
InChIKeyJZMDDQZMEZBCOV-UHFFFAOYSA-N
XLogP3.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264406
1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 110964317
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933134
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954631
N-benzyl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111846788

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (CID 111847343) is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is CCN(C)Cc1cccc(CN/C(=N\C)NCc2ccc(C)c(F)c2)c1.
What is the InChIKey of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is JZMDDQZMEZBCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4/c1-5-26(4)15-19-8-6-7-17(11-19)13-24-21(23-3)25-14-18-10-9-16(2)20(22)12-18/h6-12H,5,13-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 356.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111847343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).