1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea

C13H17F4N3O — CID 122560896

IUPAC1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
SMILESCN(C)CCN(C)C(=O)NCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H17F4N3O/c1-19(2)4-5-20(3)13(21)18-7-8-6-9(14)11(16)12(17)10(8)15/h6H,4-5,7H2,1-3H3,(H,18,21)
InChIKeyBJLRJZXFGXYDSY-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea

1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea (PubChem CID 122560896) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
PubChem CID122560896
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea
SMILESCN(C)CCN(C)C(=O)NCc1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H17F4N3O/c1-19(2)4-5-20(3)13(21)18-7-8-6-9(14)11(16)12(17)10(8)15/h6H,4-5,7H2,1-3H3,(H,18,21)
InChIKeyBJLRJZXFGXYDSY-UHFFFAOYSA-N
XLogP1.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-3,4,5-trifluoro-N-methylbenzamide
CID 63693984
3-[(5-bromo-2-fluorophenyl)methyl]-1-[3-(dimethylamino)propyl]-1-methylurea
CID 84599997
3-[(2-bromo-4,5-difluorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122014086
N-[(2,3,5-trifluoro-4-hydroxyphenyl)methyl]acetamide
CID 142776330
N-[2-(dimethylamino)ethyl]-2,3,4,5-tetrafluoro-N-phenylbenzamide
CID 75418468
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-N-[(2,3,4,5-tetrafluorophenyl)methyl]acetamide
CID 97187528
1-(2-hydroxyethyl)-1-methyl-3-[2-(3,4,5-trifluorophenyl)ethyl]urea
CID 110024714
2-(2,3,4,5-tetrafluorophenyl)acetic acid
CID 18625682
2-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325323
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-[(4-chloro-2-iodophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 122012063

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea (CID 122560896) is 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea is CN(C)CCN(C)C(=O)NCc1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea?
The InChIKey is BJLRJZXFGXYDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O/c1-19(2)4-5-20(3)13(21)18-7-8-6-9(14)11(16)12(17)10(8)15/h6H,4-5,7H2,1-3H3,(H,18,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea?
1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea has a molecular weight of 307.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-methyl-3-[(2,3,4,5-tetrafluorophenyl)methyl]urea is sourced from PubChem (CID 122560896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).