1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate

C24H38F3N3O3 — CID 68847192

IUPAC1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
SMILESCCCCCCCCc1ccc(NC(=O)NC2CC[N+](C)(C)CC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H37N3O.C2HF3O2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)23-22(26)24-21-15-17-25(2,3)18-16-21;3-2(4,5)1(6)7/h11-14,21H,4-10,15-18H2,1-3H3,(H-,23,24,26);(H,6,7)
InChIKeyKIMDVLZPGJOBDS-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.25
Rot. Bonds9

About 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate

1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate (PubChem CID 68847192) has the molecular formula C24H38F3N3O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
PubChem CID68847192
Molecular FormulaC24H38F3N3O3
Molecular Weight473.58 g/mol
Exact Mass473.29
IUPAC Name1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate
SMILESCCCCCCCCc1ccc(NC(=O)NC2CC[N+](C)(C)CC2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H37N3O.C2HF3O2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)23-22(26)24-21-15-17-25(2,3)18-16-21;3-2(4,5)1(6)7/h11-14,21H,4-10,15-18H2,1-3H3,(H-,23,24,26);(H,6,7)
InChIKeyKIMDVLZPGJOBDS-UHFFFAOYSA-N
XLogP4.25
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(4-hexylphenyl)urea
CID 4231179
1-(4-butylphenyl)-3-(4-hydroxycyclohexyl)urea
CID 110890419
[2-[1,1-dimethyl-3-[(4-octylphenyl)carbamoylamino]pyrrolidin-1-ium-3-yl]acetyl] 2,2,2-trifluoroacetate
CID 87183333
1-[1,1-dimethyl-4-(4-pentylanilino)piperidin-1-ium-4-yl]propan-2-one
CID 71030102
1-[3-(2-hydroxyprop-2-enyl)-1,1-dimethylazetidin-1-ium-3-yl]-3-(4-octylphenyl)urea
CID 58109942
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
N'-(4-butylphenyl)-N-cycloheptyloxamide
CID 108502498
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate?
The IUPAC name of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate (CID 68847192) is 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate?
The canonical SMILES for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate is CCCCCCCCc1ccc(NC(=O)NC2CC[N+](C)(C)CC2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate?
The InChIKey is KIMDVLZPGJOBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O.C2HF3O2/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)23-22(26)24-21-15-17-25(2,3)18-16-21;3-2(4,5)1(6)7/h11-14,21H,4-10,15-18H2,1-3H3,(H-,23,24,26);(H,6,7).
What are the key properties of 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate?
1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate has a molecular weight of 473.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethylpiperidin-1-ium-4-yl)-3-(4-octylphenyl)urea;2,2,2-trifluoroacetate is sourced from PubChem (CID 68847192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).