N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide

C21H25Cl2NO — CID 5055234

IUPACN-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25Cl2NO/c1-13(21-10-14-7-15(11-21)9-16(8-14)12-21)24-20(25)6-5-17-18(22)3-2-4-19(17)23/h2-6,13-16H,7-12H2,1H3,(H,24,25)
InChIKeyXQYLNKTVFFXDGU-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.73
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide

N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide (PubChem CID 5055234) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
PubChem CID5055234
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25Cl2NO/c1-13(21-10-14-7-15(11-21)9-16(8-14)12-21)24-20(25)6-5-17-18(22)3-2-4-19(17)23/h2-6,13-16H,7-12H2,1H3,(H,24,25)
InChIKeyXQYLNKTVFFXDGU-UHFFFAOYSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929699
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929697
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2,6-dichlorophenyl)acetamide
CID 7929651
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 6211917
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7929468
N-[(1S)-1-(1-adamantyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7929622

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide (CID 5055234) is N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide is CC(NC(=O)C=Cc1c(Cl)cccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
The InChIKey is XQYLNKTVFFXDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO/c1-13(21-10-14-7-15(11-21)9-16(8-14)12-21)24-20(25)6-5-17-18(22)3-2-4-19(17)23/h2-6,13-16H,7-12H2,1H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide?
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide has a molecular weight of 378.34 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 5055234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).