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

C16H24N2O3 — CID 110913072

IUPAC1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESCCCN(CCO)C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C16H24N2O3/c1-2-9-18(10-11-19)16(20)17-14-7-5-12-21-15-8-4-3-6-13(14)15/h3-4,6,8,14,19H,2,5,7,9-12H2,1H3,(H,17,20)
InChIKeyLMMODLJGUUGQHS-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds5

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

1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (PubChem CID 110913072) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
PubChem CID110913072
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
SMILESCCCN(CCO)C(=O)NC1CCCOc2ccccc21
InChIInChI=1S/C16H24N2O3/c1-2-9-18(10-11-19)16(20)17-14-7-5-12-21-15-8-4-3-6-13(14)15/h3-4,6,8,14,19H,2,5,7,9-12H2,1H3,(H,17,20)
InChIKeyLMMODLJGUUGQHS-UHFFFAOYSA-N
XLogP2.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913070
2-[3,4-dihydro-2H-chromen-4-ylcarbamoyl(propyl)amino]acetic acid
CID 62366625
1-butyl-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(3-hydroxypropyl)urea
CID 110013273
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
3-(5-chloro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-propylurea
CID 110904145
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea (CID 110913072) is 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is CCCN(CCO)C(=O)NC1CCCOc2ccccc21.
What is the InChIKey of 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
The InChIKey is LMMODLJGUUGQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-9-18(10-11-19)16(20)17-14-7-5-12-21-15-8-4-3-6-13(14)15/h3-4,6,8,14,19H,2,5,7,9-12H2,1H3,(H,17,20).
What are the key properties of 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea?
1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea has a molecular weight of 292.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-propyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea is sourced from PubChem (CID 110913072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).