1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea

C23H30FN3O2 — CID 10135571

IUPAC1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C23H30FN3O2/c1-4-26(5-2)23(28)25(3)20-10-8-18(9-11-20)17-29-22-15-19(24)14-21(16-22)27-12-6-7-13-27/h8-11,14-16H,4-7,12-13,17H2,1-3H3
InChIKeyJZBKGGATNDSHEH-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.90
Rot. Bonds7

About 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea

1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea (PubChem CID 10135571) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea
PubChem CID10135571
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1
InChIInChI=1S/C23H30FN3O2/c1-4-26(5-2)23(28)25(3)20-10-8-18(9-11-20)17-29-22-15-19(24)14-21(16-22)27-12-6-7-13-27/h8-11,14-16H,4-7,12-13,17H2,1-3H3
InChIKeyJZBKGGATNDSHEH-UHFFFAOYSA-N
XLogP4.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea?
The IUPAC name of 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea (CID 10135571) is 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea is CCN(CC)C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCCC3)c2)cc1.
What is the InChIKey of 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea?
The InChIKey is JZBKGGATNDSHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-4-26(5-2)23(28)25(3)20-10-8-18(9-11-20)17-29-22-15-19(24)14-21(16-22)27-12-6-7-13-27/h8-11,14-16H,4-7,12-13,17H2,1-3H3.
What are the key properties of 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea?
1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea has a molecular weight of 399.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[4-[(3-fluoro-5-pyrrolidin-1-ylphenoxy)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 10135571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).