1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

C15H21F3N2O4 — CID 55809027

IUPAC1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCOc1ccc(C(C)NC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C15H21F3N2O4/c1-10(20-14(21)19-9-15(16,17)18)11-4-5-12(13(8-11)23-3)24-7-6-22-2/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,20,21)
InChIKeyYBLCKOZWAUPEIH-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.64
Rot. Bonds8

About 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea

1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 55809027) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID55809027
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOCCOc1ccc(C(C)NC(=O)NCC(F)(F)F)cc1OC
InChIInChI=1S/C15H21F3N2O4/c1-10(20-14(21)19-9-15(16,17)18)11-4-5-12(13(8-11)23-3)24-7-6-22-2/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,20,21)
InChIKeyYBLCKOZWAUPEIH-UHFFFAOYSA-N
XLogP2.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]urea
CID 52512412
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
1-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94031272
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 55748572
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78933804
3-(2-hydroxyphenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]propanamide
CID 55797839
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 119289128
2-chloro-N-[2-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethylamino]-2-oxoethyl]benzamide
CID 55869434

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea (CID 55809027) is 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is COCCOc1ccc(C(C)NC(=O)NCC(F)(F)F)cc1OC.
What is the InChIKey of 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YBLCKOZWAUPEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c1-10(20-14(21)19-9-15(16,17)18)11-4-5-12(13(8-11)23-3)24-7-6-22-2/h4-5,8,10H,6-7,9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 350.34 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 55809027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).