4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C18H21FN4O — CID 111853006

IUPAC4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H21FN4O/c1-12-9-14(5-8-16(12)19)11-23-18(21-2)22-10-13-3-6-15(7-4-13)17(20)24/h3-9H,10-11H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyHZWKREYXRRBYIC-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.10
Rot. Bonds5

About 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111853006) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111853006
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(N)=O)cc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H21FN4O/c1-12-9-14(5-8-16(12)19)11-23-18(21-2)22-10-13-3-6-15(7-4-13)17(20)24/h3-9H,10-11H2,1-2H3,(H2,20,24)(H2,21,22,23)
InChIKeyHZWKREYXRRBYIC-UHFFFAOYSA-N
XLogP2.10
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
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-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
4-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111903408
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111197674
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111853517
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
methyl 3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111853503
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111853006) is 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(N)=O)cc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is HZWKREYXRRBYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-9-14(5-8-16(12)19)11-23-18(21-2)22-10-13-3-6-15(7-4-13)17(20)24/h3-9H,10-11H2,1-2H3,(H2,20,24)(H2,21,22,23).
What are the key properties of 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 328.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111853006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).