1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea

C28H33N3O2 — CID 11826382

IUPAC1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-13-11-26(12-14-27)30-28(32)29-20-24-9-5-6-10-25(24)21-31-17-15-23(16-18-31)19-22-7-3-2-4-8-22/h2-14,23H,15-21H2,1H3,(H2,29,30,32)
InChIKeyONGGWTQHNBNSPL-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.47
Rot. Bonds8

About 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea

1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 11826382) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID11826382
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-33-27-13-11-26(12-14-27)30-28(32)29-20-24-9-5-6-10-25(24)21-31-17-15-23(16-18-31)19-22-7-3-2-4-8-22/h2-14,23H,15-21H2,1H3,(H2,29,30,32)
InChIKeyONGGWTQHNBNSPL-UHFFFAOYSA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea (CID 11826382) is 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is ONGGWTQHNBNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-33-27-13-11-26(12-14-27)30-28(32)29-20-24-9-5-6-10-25(24)21-31-17-15-23(16-18-31)19-22-7-3-2-4-8-22/h2-14,23H,15-21H2,1H3,(H2,29,30,32).
What are the key properties of 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea?
1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 443.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 11826382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).