1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane

C19H25F3N4O2 — CID 143095559

IUPAC1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane
SMILESCC.COc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc(N)c(N)c1
InChIInChI=1S/C17H19F3N4O2.C2H6/c1-26-15-5-3-11(17(18,19)20)9-14(15)24-16(25)23-7-6-10-2-4-12(21)13(22)8-10;1-2/h2-5,8-9H,6-7,21-22H2,1H3,(H2,23,24,25);1-2H3
InChIKeyPLMFTULGBZEKQC-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane

1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane (PubChem CID 143095559) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane.

Molecular Properties

Compound Name1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane
PubChem CID143095559
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane
SMILESCC.COc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc(N)c(N)c1
InChIInChI=1S/C17H19F3N4O2.C2H6/c1-26-15-5-3-11(17(18,19)20)9-14(15)24-16(25)23-7-6-10-2-4-12(21)13(22)8-10;1-2/h2-5,8-9H,6-7,21-22H2,1H3,(H2,23,24,25);1-2H3
InChIKeyPLMFTULGBZEKQC-UHFFFAOYSA-N
XLogP4.27
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 3841185
7-[2-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]ethyl]-N-methylisoquinoline-3-carboxamide
CID 11190042
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970730
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-(3,5-dichlorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 54332053
1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3669367
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 108875470
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 17087741
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane?
The IUPAC name of 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane (CID 143095559) is 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane.
What is the SMILES notation for 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane?
The canonical SMILES for 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane is CC.COc1ccc(C(F)(F)F)cc1NC(=O)NCCc1ccc(N)c(N)c1.
What is the InChIKey of 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane?
The InChIKey is PLMFTULGBZEKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2.C2H6/c1-26-15-5-3-11(17(18,19)20)9-14(15)24-16(25)23-7-6-10-2-4-12(21)13(22)8-10;1-2/h2-5,8-9H,6-7,21-22H2,1H3,(H2,23,24,25);1-2H3.
What are the key properties of 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane?
1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane has a molecular weight of 398.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diaminophenyl)ethyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea;ethane is sourced from PubChem (CID 143095559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).