[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea

C21H27N3O2 — CID 18678310

IUPAC[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O2/c22-21(25)23-19-10-12-24(13-11-19)14-15-26-20-8-6-18(7-9-20)16-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H3,22,23,25)
InChIKeyNEQJNXGEAMZSHN-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.79
Rot. Bonds7

About [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea

[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea (PubChem CID 18678310) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea
PubChem CID18678310
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea
SMILESNC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H27N3O2/c22-21(25)23-19-10-12-24(13-11-19)14-15-26-20-8-6-18(7-9-20)16-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H3,22,23,25)
InChIKeyNEQJNXGEAMZSHN-UHFFFAOYSA-N
XLogP2.79
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea?
The IUPAC name of [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea (CID 18678310) is [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea?
The canonical SMILES for [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea is NC(=O)NC1CCN(CCOc2ccc(Cc3ccccc3)cc2)CC1.
What is the InChIKey of [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea?
The InChIKey is NEQJNXGEAMZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-21(25)23-19-10-12-24(13-11-19)14-15-26-20-8-6-18(7-9-20)16-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H3,22,23,25).
What are the key properties of [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea?
[1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea has a molecular weight of 353.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-benzylphenoxy)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 18678310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).