1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea

C18H29N3O2 — CID 71796512

IUPAC1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1
InChIInChI=1S/C18H29N3O2/c1-15(2)21-11-8-16(9-12-21)14-20-18(22)19-10-13-23-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,19,20,22)
InChIKeyCTKLKJXBZYCPFD-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.48
Rot. Bonds7

About 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea

1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea (PubChem CID 71796512) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea
PubChem CID71796512
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea
SMILESCC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1
InChIInChI=1S/C18H29N3O2/c1-15(2)21-11-8-16(9-12-21)14-20-18(22)19-10-13-23-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,19,20,22)
InChIKeyCTKLKJXBZYCPFD-UHFFFAOYSA-N
XLogP2.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea (CID 71796512) is 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea is CC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea?
The InChIKey is CTKLKJXBZYCPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(2)21-11-8-16(9-12-21)14-20-18(22)19-10-13-23-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea?
1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-3-[(1-propan-2-ylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 71796512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).