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

C27H31N3O — CID 70109355

IUPAC1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
SMILESNC(=O)N(Cc1ccccc1)c1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c28-27(31)30(20-24-11-5-2-6-12-24)26-14-8-7-13-25(26)21-29-17-15-23(16-18-29)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,31)
InChIKeyURSVBKQVVADFRC-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.23
Rot. Bonds7

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

1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea (PubChem CID 70109355) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
PubChem CID70109355
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
SMILESNC(=O)N(Cc1ccccc1)c1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c28-27(31)30(20-24-11-5-2-6-12-24)26-14-8-7-13-25(26)21-29-17-15-23(16-18-29)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,31)
InChIKeyURSVBKQVVADFRC-UHFFFAOYSA-N
XLogP5.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea (CID 70109355) is 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea is NC(=O)N(Cc1ccccc1)c1ccccc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The InChIKey is URSVBKQVVADFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c28-27(31)30(20-24-11-5-2-6-12-24)26-14-8-7-13-25(26)21-29-17-15-23(16-18-29)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,31).
What are the key properties of 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea has a molecular weight of 413.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 70109355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).