1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

C20H22Cl2FN3O2 — CID 10202686

IUPAC1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H22Cl2FN3O2/c21-18-6-3-15(9-19(18)22)12-26-7-8-28-17(13-26)11-25-20(27)24-10-14-1-4-16(23)5-2-14/h1-6,9,17H,7-8,10-13H2,(H2,24,25,27)
InChIKeyWSBJFOIHSAQYAZ-UHFFFAOYSA-N
MW426.32 g/mol
LogP3.83
Rot. Bonds6

About 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 10202686) has the molecular formula C20H22Cl2FN3O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID10202686
Molecular FormulaC20H22Cl2FN3O2
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H22Cl2FN3O2/c21-18-6-3-15(9-19(18)22)12-26-7-8-28-17(13-26)11-25-20(27)24-10-14-1-4-16(23)5-2-14/h1-6,9,17H,7-8,10-13H2,(H2,24,25,27)
InChIKeyWSBJFOIHSAQYAZ-UHFFFAOYSA-N
XLogP3.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (CID 10202686) is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is WSBJFOIHSAQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O2/c21-18-6-3-15(9-19(18)22)12-26-7-8-28-17(13-26)11-25-20(27)24-10-14-1-4-16(23)5-2-14/h1-6,9,17H,7-8,10-13H2,(H2,24,25,27).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 426.32 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 10202686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).