1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea

C22H29N3O — CID 22393333

IUPAC1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea
SMILESO=C(NCCCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C22H29N3O/c26-22(24-21-10-5-2-6-11-21)23-14-7-15-25-16-12-20(13-17-25)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26)
InChIKeyBKQLADJYVXOCJW-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.15
Rot. Bonds7

About 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea

1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea (PubChem CID 22393333) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea
PubChem CID22393333
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea
SMILESO=C(NCCCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1
InChIInChI=1S/C22H29N3O/c26-22(24-21-10-5-2-6-11-21)23-14-7-15-25-16-12-20(13-17-25)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26)
InChIKeyBKQLADJYVXOCJW-UHFFFAOYSA-N
XLogP4.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea?
The IUPAC name of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea (CID 22393333) is 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea?
The canonical SMILES for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea is O=C(NCCCN1CCC(Cc2ccccc2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea?
The InChIKey is BKQLADJYVXOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c26-22(24-21-10-5-2-6-11-21)23-14-7-15-25-16-12-20(13-17-25)18-19-8-3-1-4-9-19/h1-6,8-11,20H,7,12-18H2,(H2,23,24,26).
What are the key properties of 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea?
1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea has a molecular weight of 351.49 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperidin-1-yl)propyl]-3-phenylurea is sourced from PubChem (CID 22393333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).