3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide

C19H22F2N4O — CID 111231617

IUPAC3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C19H22F2N4O/c1-13-3-6-15(11-17(13)21)18(26)23-9-10-24-19(22-2)25-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyUHWSBVOQQZDNCD-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.37
Rot. Bonds6

About 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 111231617) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
PubChem CID111231617
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc(F)cc1
InChIInChI=1S/C19H22F2N4O/c1-13-3-6-15(11-17(13)21)18(26)23-9-10-24-19(22-2)25-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyUHWSBVOQQZDNCD-UHFFFAOYSA-N
XLogP2.37
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-fluoro-N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide;hydroiodide
CID 111229306
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110914733
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111843741
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111360816
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979349
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
3-fluoro-N-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111362993
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110971102
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide (CID 111231617) is 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide is C/N=C(/NCCNC(=O)c1ccc(C)c(F)c1)NCc1ccc(F)cc1.
What is the InChIKey of 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is UHWSBVOQQZDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-13-3-6-15(11-17(13)21)18(26)23-9-10-24-19(22-2)25-12-14-4-7-16(20)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 360.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 111231617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).