1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea

C22H21F3N2O2 — CID 70516610

IUPAC1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1ccc(OCCc2cccc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O2/c1-27(2)21(28)26-17-10-11-20(19(14-17)22(23,24)25)29-13-12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyJMONDNCVQQLBSP-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.57
Rot. Bonds5

About 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea

1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea (PubChem CID 70516610) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea
PubChem CID70516610
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1ccc(OCCc2cccc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O2/c1-27(2)21(28)26-17-10-11-20(19(14-17)22(23,24)25)29-13-12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeyJMONDNCVQQLBSP-UHFFFAOYSA-N
XLogP5.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 13376001
3-[4-butyl-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
CID 154339066
N-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-2,2-diphenylpropanamide
CID 100784401
N-[2-methoxy-4-[[methyl(naphthalen-1-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 51118769
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
(2S)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-methyl-2-propoxybutanamide
CID 100763997
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
N,N-dimethyl-3-[[methyl(naphthalen-1-ylmethyl)carbamoyl]amino]benzamide
CID 55816812
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
CID 54097189
2-naphthalen-1-ylethyl acetate
CID 592920
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-naphthalen-1-ylacetamide
CID 86898258

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea (CID 70516610) is 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea is CN(C)C(=O)Nc1ccc(OCCc2cccc3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JMONDNCVQQLBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-27(2)21(28)26-17-10-11-20(19(14-17)22(23,24)25)29-13-12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,14H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea?
1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 402.42 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-(2-naphthalen-1-ylethoxy)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70516610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).