2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H25F3N4O — CID 109484093

IUPAC2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H25F3N4O/c1-4-5-6-7-8-11-25(3)18(22-2)23-12-15(26)24-14-10-9-13(19)16(20)17(14)21/h4,9-10H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,24,26)
InChIKeyLCAOFUOBQRHYLO-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.30
Rot. Bonds9

About 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 109484093) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID109484093
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC Name2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC=CCCCCCN(C)/C(=N\C)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H25F3N4O/c1-4-5-6-7-8-11-25(3)18(22-2)23-12-15(26)24-14-10-9-13(19)16(20)17(14)21/h4,9-10H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,24,26)
InChIKeyLCAOFUOBQRHYLO-UHFFFAOYSA-N
XLogP3.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111288954
2-[[N-[(4-ethylphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111282866
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 109483505
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
3-[(2,5-difluorophenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498230
5-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxamide
CID 109483995
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
2-(2-methylprop-2-enylcarbamothioylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 7945322
2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111389809

Frequently Asked Questions

What is the IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 109484093) is 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide is C=CCCCCCN(C)/C(=N\C)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is LCAOFUOBQRHYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O/c1-4-5-6-7-8-11-25(3)18(22-2)23-12-15(26)24-14-10-9-13(19)16(20)17(14)21/h4,9-10H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,24,26).
What are the key properties of 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 370.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 109484093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).