1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C18H20F3N3O — CID 38949105

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O/c1-24(2)16-8-6-13(7-9-16)11-22-17(25)23-12-14-4-3-5-15(10-14)18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyIHQJDNLQKPGDQM-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.77
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 38949105) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID38949105
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O/c1-24(2)16-8-6-13(7-9-16)11-22-17(25)23-12-14-4-3-5-15(10-14)18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyIHQJDNLQKPGDQM-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
1-[[4-(dimethylamino)phenyl]methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 33253657
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9303701
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
1-[[2-(N-methylanilino)acetyl]amino]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86859978
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
1-[(4-fluorophenyl)methyl]-1-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 51274161
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 59913441
1-(azetidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235419
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36746441

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 38949105) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is CN(C)c1ccc(CNC(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is IHQJDNLQKPGDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-24(2)16-8-6-13(7-9-16)11-22-17(25)23-12-14-4-3-5-15(10-14)18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 351.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 38949105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).