2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H18F4N4O — CID 111231901

IUPAC2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F4N4O/c1-2-23-18(24-9-11-3-5-12(19)6-4-11)25-10-15(27)26-14-8-7-13(20)16(21)17(14)22/h3-8H,2,9-10H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyIVGVYVVUUWZATI-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.94
Rot. Bonds6

About 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111231901) has the molecular formula C18H18F4N4O and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111231901
Molecular FormulaC18H18F4N4O
Molecular Weight382.36 g/mol
Exact Mass382.14
IUPAC Name2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H18F4N4O/c1-2-23-18(24-9-11-3-5-12(19)6-4-11)25-10-15(27)26-14-8-7-13(20)16(21)17(14)22/h3-8H,2,9-10H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyIVGVYVVUUWZATI-UHFFFAOYSA-N
XLogP2.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
N-ethyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111231541
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111231022
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111233480
2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111939122
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111395273
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111231901) is 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCN/C(=N\Cc1ccc(F)cc1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is IVGVYVVUUWZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O/c1-2-23-18(24-9-11-3-5-12(19)6-4-11)25-10-15(27)26-14-8-7-13(20)16(21)17(14)22/h3-8H,2,9-10H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 382.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111231901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).