1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea

C27H37F3N4O — CID 71193288

IUPAC1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea
SMILESCCC(CNC(=O)NCCN(C)C)CC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccccc1
InChIInChI=1S/C27H37F3N4O/c1-5-19(17-32-26(35)31-13-14-34(3)4)15-23-18(2)22-16-21(27(28,29)30)11-12-24(22)33-25(23)20-9-7-6-8-10-20/h6-12,16,18-19,23,25,33H,5,13-15,17H2,1-4H3,(H2,31,32,35)
InChIKeyRYHLIHOSOIVJJW-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.87
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea

1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea (PubChem CID 71193288) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea
PubChem CID71193288
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea
SMILESCCC(CNC(=O)NCCN(C)C)CC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccccc1
InChIInChI=1S/C27H37F3N4O/c1-5-19(17-32-26(35)31-13-14-34(3)4)15-23-18(2)22-16-21(27(28,29)30)11-12-24(22)33-25(23)20-9-7-6-8-10-20/h6-12,16,18-19,23,25,33H,5,13-15,17H2,1-4H3,(H2,31,32,35)
InChIKeyRYHLIHOSOIVJJW-UHFFFAOYSA-N
XLogP5.87
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea (CID 71193288) is 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea is CCC(CNC(=O)NCCN(C)C)CC1C(C)c2cc(C(F)(F)F)ccc2NC1c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea?
The InChIKey is RYHLIHOSOIVJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O/c1-5-19(17-32-26(35)31-13-14-34(3)4)15-23-18(2)22-16-21(27(28,29)30)11-12-24(22)33-25(23)20-9-7-6-8-10-20/h6-12,16,18-19,23,25,33H,5,13-15,17H2,1-4H3,(H2,31,32,35).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea?
1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea has a molecular weight of 490.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[2-[[4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]methyl]butyl]urea is sourced from PubChem (CID 71193288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).