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

C26H29N3O — CID 11811443

IUPAC1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O/c30-26(27-24-12-5-2-6-13-24)28-25-14-8-7-11-23(25)20-29-17-15-22(16-18-29)19-21-9-3-1-4-10-21/h1-14,22H,15-20H2,(H2,27,28,30)
InChIKeyKVVQZNYWGJXWPG-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.79
Rot. Bonds6

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

1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea (PubChem CID 11811443) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea
PubChem CID11811443
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N3O/c30-26(27-24-12-5-2-6-13-24)28-25-14-8-7-11-23(25)20-29-17-15-22(16-18-29)19-21-9-3-1-4-10-21/h1-14,22H,15-20H2,(H2,27,28,30)
InChIKeyKVVQZNYWGJXWPG-UHFFFAOYSA-N
XLogP5.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
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CID 3404984
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3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-methylphenyl)urea
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1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
N-[(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
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N-methyl-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 738916

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea (CID 11811443) is 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea?
The InChIKey is KVVQZNYWGJXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c30-26(27-24-12-5-2-6-13-24)28-25-14-8-7-11-23(25)20-29-17-15-22(16-18-29)19-21-9-3-1-4-10-21/h1-14,22H,15-20H2,(H2,27,28,30).
What are the key properties of 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea?
1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea has a molecular weight of 399.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11811443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).