3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea

C25H31FN2O4 — CID 10275147

IUPAC3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)NC4CCC4)cc3)c2)CCOCC1
InChIInChI=1S/C25H31FN2O4/c1-28(24(29)27-21-4-3-5-21)22-8-6-18(7-9-22)17-32-23-15-19(14-20(26)16-23)25(30-2)10-12-31-13-11-25/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H,27,29)
InChIKeyCAHBSZXVDPWBHD-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.76
Rot. Bonds7

About 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea

3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea (PubChem CID 10275147) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
PubChem CID10275147
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
SMILESCOC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)NC4CCC4)cc3)c2)CCOCC1
InChIInChI=1S/C25H31FN2O4/c1-28(24(29)27-21-4-3-5-21)22-8-6-18(7-9-22)17-32-23-15-19(14-20(26)16-23)25(30-2)10-12-31-13-11-25/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H,27,29)
InChIKeyCAHBSZXVDPWBHD-UHFFFAOYSA-N
XLogP4.76
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
CID 70104480
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(furan-2-yl)-1-methylurea
CID 10275962
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
N-[4-[[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10203762
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea?
The IUPAC name of 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea (CID 10275147) is 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea.
What is the SMILES notation for 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea?
The canonical SMILES for 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)NC4CCC4)cc3)c2)CCOCC1.
What is the InChIKey of 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea?
The InChIKey is CAHBSZXVDPWBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-28(24(29)27-21-4-3-5-21)22-8-6-18(7-9-22)17-32-23-15-19(14-20(26)16-23)25(30-2)10-12-31-13-11-25/h6-9,14-16,21H,3-5,10-13,17H2,1-2H3,(H,27,29).
What are the key properties of 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea?
3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea has a molecular weight of 442.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea is sourced from PubChem (CID 10275147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).