1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H24F3N5O2 — CID 20872472

IUPAC1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN/C(=N\CCN1CCOCC1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-2-6-18(14-16)28-20(30)27-17-5-1-3-15(13-17)19(25)26-7-8-29-9-11-31-12-10-29/h1-6,13-14H,7-12H2,(H2,25,26)(H2,27,28,30)
InChIKeyKJFNEHKQFIZJIY-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.39
Rot. Bonds6

About 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 20872472) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID20872472
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN/C(=N\CCN1CCOCC1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-2-6-18(14-16)28-20(30)27-17-5-1-3-15(13-17)19(25)26-7-8-29-9-11-31-12-10-29/h1-6,13-14H,7-12H2,(H2,25,26)(H2,27,28,30)
InChIKeyKJFNEHKQFIZJIY-UHFFFAOYSA-N
XLogP3.39
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 20872472) is 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is N/C(=N\CCN1CCOCC1)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KJFNEHKQFIZJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-2-6-18(14-16)28-20(30)27-17-5-1-3-15(13-17)19(25)26-7-8-29-9-11-31-12-10-29/h1-6,13-14H,7-12H2,(H2,25,26)(H2,27,28,30).
What are the key properties of 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 435.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20872472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).