1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea

C29H31N3O2 — CID 19064505

IUPAC1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea
SMILESCCCN1CCC(c2coc3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C29H31N3O2/c1-2-15-32-16-13-22(14-17-32)27-20-34-28-12-11-25(19-26(27)28)31-29(33)30-24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-12,18-20,22H,2,13-17H2,1H3,(H2,30,31,33)
InChIKeyDGTLFKCCBZWPGT-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.33
Rot. Bonds6

About 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea

1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea (PubChem CID 19064505) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea
PubChem CID19064505
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea
SMILESCCCN1CCC(c2coc3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)cc23)CC1
InChIInChI=1S/C29H31N3O2/c1-2-15-32-16-13-22(14-17-32)27-20-34-28-12-11-25(19-26(27)28)31-29(33)30-24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-12,18-20,22H,2,13-17H2,1H3,(H2,30,31,33)
InChIKeyDGTLFKCCBZWPGT-UHFFFAOYSA-N
XLogP7.33
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea (CID 19064505) is 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea is CCCN1CCC(c2coc3ccc(NC(=O)Nc4cccc(-c5ccccc5)c4)cc23)CC1.
What is the InChIKey of 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea?
The InChIKey is DGTLFKCCBZWPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-2-15-32-16-13-22(14-17-32)27-20-34-28-12-11-25(19-26(27)28)31-29(33)30-24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-12,18-20,22H,2,13-17H2,1H3,(H2,30,31,33).
What are the key properties of 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea?
1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea has a molecular weight of 453.59 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylphenyl)-3-[3-(1-propylpiperidin-4-yl)-1-benzofuran-5-yl]urea is sourced from PubChem (CID 19064505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).