N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide

C20H24F2N4O — CID 111903291

IUPACN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H24F2N4O/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyQKTOQKSEMJYUMT-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.84
Rot. Bonds8

About N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide

N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide (PubChem CID 111903291) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
PubChem CID111903291
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC NameN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C20H24F2N4O/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyQKTOQKSEMJYUMT-UHFFFAOYSA-N
XLogP2.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.84
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

N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide (CID 111903291) is N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide is CCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
The InChIKey is QKTOQKSEMJYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide?
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide has a molecular weight of 374.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111903291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).