3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C17H22F2N2O3 — CID 111424275

IUPAC3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C17H22F2N2O3/c1-2-8-21(9-10-22)17(23)20-15-5-3-4-12-11-13(24-16(18)19)6-7-14(12)15/h2,6-7,11,15-16,22H,1,3-5,8-10H2,(H,20,23)
InChIKeyQYDUVIZASNINAA-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.86
Rot. Bonds7

About 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424275) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424275
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C17H22F2N2O3/c1-2-8-21(9-10-22)17(23)20-15-5-3-4-12-11-13(24-16(18)19)6-7-14(12)15/h2,6-7,11,15-16,22H,1,3-5,8-10H2,(H,20,23)
InChIKeyQYDUVIZASNINAA-UHFFFAOYSA-N
XLogP2.86
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424123
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 60605486
1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454981
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 119310217
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-2-carboxamide
CID 119310209
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 119310235
N-[2-[[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]ethyl]cyclopropanecarboxamide
CID 51128788
4-(aminomethyl)-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide;hydrochloride
CID 119310224
1-amino-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119310236
2-amino-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide;hydrochloride
CID 119310232
N-[(1S)-6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
CID 94826773
3-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424120

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424275) is 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC1CCCc2cc(OC(F)F)ccc21.
What is the InChIKey of 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is QYDUVIZASNINAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-2-8-21(9-10-22)17(23)20-15-5-3-4-12-11-13(24-16(18)19)6-7-14(12)15/h2,6-7,11,15-16,22H,1,3-5,8-10H2,(H,20,23).
What are the key properties of 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 340.37 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).