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

C27H31N3O — CID 11133428

IUPAC1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c31-27(28-20-24-11-5-2-6-12-24)29-26-14-8-7-13-25(26)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,29,31)
InChIKeyWBKAFJHGIOLOIL-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.46
Rot. Bonds7

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

1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea (PubChem CID 11133428) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
PubChem CID11133428
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c31-27(28-20-24-11-5-2-6-12-24)29-26-14-8-7-13-25(26)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,29,31)
InChIKeyWBKAFJHGIOLOIL-UHFFFAOYSA-N
XLogP5.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-[(4-benzylpiperidin-1-yl)methyl]benzamide
CID 42850884
N-[2-[2-(4-benzylpiperidin-1-yl)ethyl]phenyl]-4-phenylpiperidine-1-carboxamide
CID 70113194
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
2-[2-(benzylcarbamoylamino)phenyl]acetamide
CID 51080430
1-(2-benzylphenyl)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]urea
CID 74244259
1-[(3-methoxyphenyl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119455
5-[(4-benzylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42850910
1-(2-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609193
1-[(1-methylpyrazol-4-yl)methyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
CID 49119029
1-[(4-methylphenyl)methyl]-3-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609242
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
N-benzyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 27107036

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea (CID 11133428) is 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
The InChIKey is WBKAFJHGIOLOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c31-27(28-20-24-11-5-2-6-12-24)29-26-14-8-7-13-25(26)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2,(H2,28,29,31).
What are the key properties of 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea?
1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea has a molecular weight of 413.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 11133428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).