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

C20H21Cl2F2N3O2 — CID 10160677

IUPAC1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)c(F)c1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H21Cl2F2N3O2/c21-16-3-1-14(7-17(16)22)11-27-5-6-29-15(12-27)10-26-20(28)25-9-13-2-4-18(23)19(24)8-13/h1-4,7-8,15H,5-6,9-12H2,(H2,25,26,28)
InChIKeyNFAVUCBRCJYPCZ-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.97
Rot. Bonds6

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

1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea (PubChem CID 10160677) has the molecular formula C20H21Cl2F2N3O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea
PubChem CID10160677
Molecular FormulaC20H21Cl2F2N3O2
Molecular Weight444.31 g/mol
Exact Mass443.10
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)c(F)c1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
InChIInChI=1S/C20H21Cl2F2N3O2/c21-16-3-1-14(7-17(16)22)11-27-5-6-29-15(12-27)10-26-20(28)25-9-13-2-4-18(23)19(24)8-13/h1-4,7-8,15H,5-6,9-12H2,(H2,25,26,28)
InChIKeyNFAVUCBRCJYPCZ-UHFFFAOYSA-N
XLogP3.97
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.97
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-[(3,4-difluorophenyl)methyl]urea?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea (CID 10160677) is 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea is O=C(NCc1ccc(F)c(F)c1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea?
The InChIKey is NFAVUCBRCJYPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O2/c21-16-3-1-14(7-17(16)22)11-27-5-6-29-15(12-27)10-26-20(28)25-9-13-2-4-18(23)19(24)8-13/h1-4,7-8,15H,5-6,9-12H2,(H2,25,26,28).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea?
1-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-3-[(3,4-difluorophenyl)methyl]urea has a molecular weight of 444.31 g/mol, XLogP of 3.97, 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-[(3,4-difluorophenyl)methyl]urea is sourced from PubChem (CID 10160677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).