N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H27NO3 — CID 3608484

IUPACN-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H27NO3/c1-24-18-5-3-14(10-19(18)25-2)4-6-20(23)22-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-6,10,15-17H,7-9,11-13H2,1-2H3,(H,22,23)
InChIKeySIROKLLTFZEQBW-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.80
Rot. Bonds5

About N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3608484) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3608484
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C21H27NO3/c1-24-18-5-3-14(10-19(18)25-2)4-6-20(23)22-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-6,10,15-17H,7-9,11-13H2,1-2H3,(H,22,23)
InChIKeySIROKLLTFZEQBW-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.80
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
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78573727
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3617927

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 3608484) is N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is SIROKLLTFZEQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-24-18-5-3-14(10-19(18)25-2)4-6-20(23)22-21-11-15-7-16(12-21)9-17(8-15)13-21/h3-6,10,15-17H,7-9,11-13H2,1-2H3,(H,22,23).
What are the key properties of N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 341.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3608484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).