N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C19H23FN4O — CID 111853256

IUPACN-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H23FN4O/c1-14-12-15(8-9-17(14)20)13-24-19(21-2)23-11-10-22-18(25)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyRKXLJWILUMMFHA-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.23
Rot. Bonds6

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

N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111853256) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111853256
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC NameN-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H23FN4O/c1-14-12-15(8-9-17(14)20)13-24-19(21-2)23-11-10-22-18(25)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyRKXLJWILUMMFHA-UHFFFAOYSA-N
XLogP2.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.23
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

2-chloro-N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111853231
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
1-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111853256) is N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is RKXLJWILUMMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-14-12-15(8-9-17(14)20)13-24-19(21-2)23-11-10-22-18(25)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111853256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).