1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

C20H24N2O3 — CID 110913070

IUPAC1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-13-12-22(15-16-7-2-1-3-8-16)20(24)21-18-10-6-14-25-19-11-5-4-9-17(18)19/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,24)
InChIKeyNSJNPVQXAYDSRH-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.10
Rot. Bonds5

About 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea

1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 110913070) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID110913070
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESO=C(NC1CCCOc2ccccc21)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-13-12-22(15-16-7-2-1-3-8-16)20(24)21-18-10-6-14-25-19-11-5-4-9-17(18)19/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,24)
InChIKeyNSJNPVQXAYDSRH-UHFFFAOYSA-N
XLogP3.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (CID 110913070) is 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is O=C(NC1CCCOc2ccccc21)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is NSJNPVQXAYDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-13-12-22(15-16-7-2-1-3-8-16)20(24)21-18-10-6-14-25-19-11-5-4-9-17(18)19/h1-5,7-9,11,18,23H,6,10,12-15H2,(H,21,24).
What are the key properties of 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 340.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 110913070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).