N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C19H23FN4O — CID 111230883

IUPACN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN4O/c1-3-22-18(25)16-8-4-14(5-9-16)12-23-19(21-2)24-13-15-6-10-17(20)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGVACKXWPBMUFHL-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.44
Rot. Bonds6

About N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111230883) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111230883
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC NameN-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN4O/c1-3-22-18(25)16-8-4-14(5-9-16)12-23-19(21-2)24-13-15-6-10-17(20)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyGVACKXWPBMUFHL-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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

N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
N-ethyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111956581
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
N-ethyl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111607541
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 111628536

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111230883) is N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is GVACKXWPBMUFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-3-22-18(25)16-8-4-14(5-9-16)12-23-19(21-2)24-13-15-6-10-17(20)11-7-15/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111230883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).