1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

C24H23F2N3O — CID 20782225

IUPAC1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C24H23F2N3O/c1-28(23-15-29(16-23)14-17-5-3-2-4-6-17)24(30)27-22-9-7-18(8-10-22)19-11-20(25)13-21(26)12-19/h2-13,23H,14-16H2,1H3,(H,27,30)
InChIKeyIERZBYAFFQVBME-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.98
Rot. Bonds5

About 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 20782225) has the molecular formula C24H23F2N3O and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID20782225
Molecular FormulaC24H23F2N3O
Molecular Weight407.46 g/mol
Exact Mass407.18
IUPAC Name1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C24H23F2N3O/c1-28(23-15-29(16-23)14-17-5-3-2-4-6-17)24(30)27-22-9-7-18(8-10-22)19-11-20(25)13-21(26)12-19/h2-13,23H,14-16H2,1H3,(H,27,30)
InChIKeyIERZBYAFFQVBME-UHFFFAOYSA-N
XLogP4.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67173732
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 20782354
1-(1-benzylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylphenyl)urea
CID 20782228
3-[4-(3-fluorophenyl)phenyl]-1-(4-hydroxyiminocyclohexyl)-1-methylurea
CID 20782434
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
CID 158600699

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 20782225) is 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is IERZBYAFFQVBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O/c1-28(23-15-29(16-23)14-17-5-3-2-4-6-17)24(30)27-22-9-7-18(8-10-22)19-11-20(25)13-21(26)12-19/h2-13,23H,14-16H2,1H3,(H,27,30).
What are the key properties of 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 407.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 20782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).