4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C24H32FN5O2 — CID 111872999

IUPAC4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H32FN5O2/c1-4-26-24(27-16-18-5-8-20(9-6-18)23(31)29(2)3)28-17-19-7-10-22(21(25)15-19)30-11-13-32-14-12-30/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyMOAMXJXFKYJJEX-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.62
Rot. Bonds7

About 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111872999) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111872999
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H32FN5O2/c1-4-26-24(27-16-18-5-8-20(9-6-18)23(31)29(2)3)28-17-19-7-10-22(21(25)15-19)30-11-13-32-14-12-30/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyMOAMXJXFKYJJEX-UHFFFAOYSA-N
XLogP2.62
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872998
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266686
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
N-[2-[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927881
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
1-cyclopentyl-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 110992219
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 109468741
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111854424
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111068321

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111872999) is 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is MOAMXJXFKYJJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-4-26-24(27-16-18-5-8-20(9-6-18)23(31)29(2)3)28-17-19-7-10-22(21(25)15-19)30-11-13-32-14-12-30/h5-10,15H,4,11-14,16-17H2,1-3H3,(H2,26,27,28).
What are the key properties of 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 441.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111872999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).