N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C21H25F2NO3 — CID 78573727

IUPACN-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO3/c1-26-18-9-13(2-4-17(18)27-20(22)23)3-5-19(25)24-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,20H,6-8,10-12H2,1H3,(H,24,25)
InChIKeyOUNWTYIWPWHWAJ-UHFFFAOYSA-N
MW377.43 g/mol
LogP4.39
Rot. Bonds6

About N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 78573727) has the molecular formula C21H25F2NO3 and a molecular weight of 377.43 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID78573727
Molecular FormulaC21H25F2NO3
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC NameN-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C21H25F2NO3/c1-26-18-9-13(2-4-17(18)27-20(22)23)3-5-19(25)24-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,20H,6-8,10-12H2,1H3,(H,24,25)
InChIKeyOUNWTYIWPWHWAJ-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618
N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2120392
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(6-methyl-2-pyridinyl)methyl]prop-2-enamide
CID 86820704
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 78573727) is N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is OUNWTYIWPWHWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3/c1-26-18-9-13(2-4-17(18)27-20(22)23)3-5-19(25)24-21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,9,14-16,20H,6-8,10-12H2,1H3,(H,24,25).
What are the key properties of N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 377.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 78573727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).