1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C17H24F2N2O3 — CID 111454981

IUPAC1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NC1CCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C17H24F2N2O3/c1-10(9-22)11(2)20-17(23)21-15-5-3-4-12-8-13(24-16(18)19)6-7-14(12)15/h6-8,10-11,15-16,22H,3-5,9H2,1-2H3,(H2,20,21,23)
InChIKeyKPECVKJIRGMGPT-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.98
Rot. Bonds6

About 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111454981) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111454981
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NC1CCCc2cc(OC(F)F)ccc21
InChIInChI=1S/C17H24F2N2O3/c1-10(9-22)11(2)20-17(23)21-15-5-3-4-12-8-13(24-16(18)19)6-7-14(12)15/h6-8,10-11,15-16,22H,3-5,9H2,1-2H3,(H2,20,21,23)
InChIKeyKPECVKJIRGMGPT-UHFFFAOYSA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]ethyl]cyclopropanecarboxamide
CID 51128788
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454831
3-[[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-propylpropanamide
CID 86870829
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 60605486
1-[(1R)-6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 95315778
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 56800355
3-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424275
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
N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 119310217
4-amino-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybutanamide;hydrochloride
CID 120590890
4-(aminomethyl)-N-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide;hydrochloride
CID 119310224

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111454981) is 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NC1CCCc2cc(OC(F)F)ccc21.
What is the InChIKey of 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is KPECVKJIRGMGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-10(9-22)11(2)20-17(23)21-15-5-3-4-12-8-13(24-16(18)19)6-7-14(12)15/h6-8,10-11,15-16,22H,3-5,9H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 342.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111454981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).