N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C19H29F3N4O — CID 111979831

IUPACN-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C19H29F3N4O/c1-14(2)16-9-7-15(8-10-16)6-5-11-24-18(23-3)25-12-17(27)26(4)13-19(20,21)22/h7-10,14H,5-6,11-13H2,1-4H3,(H2,23,24,25)
InChIKeyUGHBWSKXHQAEPS-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.93
Rot. Bonds8

About N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111979831) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111979831
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC NameN-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C19H29F3N4O/c1-14(2)16-9-7-15(8-10-16)6-5-11-24-18(23-3)25-12-17(27)26(4)13-19(20,21)22/h7-10,14H,5-6,11-13H2,1-4H3,(H2,23,24,25)
InChIKeyUGHBWSKXHQAEPS-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-methyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111500807
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111499903
2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501645
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
2-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671035
2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111500723
2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500206
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111979831) is N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UGHBWSKXHQAEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-14(2)16-9-7-15(8-10-16)6-5-11-24-18(23-3)25-12-17(27)26(4)13-19(20,21)22/h7-10,14H,5-6,11-13H2,1-4H3,(H2,23,24,25).
What are the key properties of N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 386.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111979831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).