3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea

C25H33FN4O2 — CID 169490292

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H33FN4O2/c1-4-29-11-9-22(10-12-29)30(17-21-7-6-20(26)16-27-21)24(31)28-15-18-5-8-23-19(13-18)14-25(2,3)32-23/h5-8,13,16,22H,4,9-12,14-15,17H2,1-3H3,(H,28,31)
InChIKeyOUDUTCPZOHXSGB-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.13
Rot. Bonds6

About 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea

3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea (PubChem CID 169490292) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea
PubChem CID169490292
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea
SMILESCCN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H33FN4O2/c1-4-29-11-9-22(10-12-29)30(17-21-7-6-20(26)16-27-21)24(31)28-15-18-5-8-23-19(13-18)14-25(2,3)32-23/h5-8,13,16,22H,4,9-12,14-15,17H2,1-3H3,(H,28,31)
InChIKeyOUDUTCPZOHXSGB-UHFFFAOYSA-N
XLogP4.13
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea (CID 169490292) is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea is CCN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea?
The InChIKey is OUDUTCPZOHXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-4-29-11-9-22(10-12-29)30(17-21-7-6-20(26)16-27-21)24(31)28-15-18-5-8-23-19(13-18)14-25(2,3)32-23/h5-8,13,16,22H,4,9-12,14-15,17H2,1-3H3,(H,28,31).
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea?
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea has a molecular weight of 440.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-ethylpiperidin-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]urea is sourced from PubChem (CID 169490292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).