N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C21H25Cl2NO — CID 3301196

IUPACN-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25Cl2NO/c1-13(21-10-15-6-16(11-21)8-17(7-15)12-21)24-20(25)5-3-14-2-4-18(22)19(23)9-14/h2-5,9,13,15-17H,6-8,10-12H2,1H3,(H,24,25)
InChIKeyWKMUHVVUPNKQRJ-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.73
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide

N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 3301196) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID3301196
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25Cl2NO/c1-13(21-10-15-6-16(11-21)8-17(7-15)12-21)24-20(25)5-3-14-2-4-18(22)19(23)9-14/h2-5,9,13,15-17H,6-8,10-12H2,1H3,(H,24,25)
InChIKeyWKMUHVVUPNKQRJ-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

(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
(E)-N-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-(3,4-dichlorophenyl)-N-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6176554
(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 6211917
(E)-N-[1-(1-adamantyl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18227466
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7929601

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 3301196) is N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide is CC(NC(=O)C=Cc1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is WKMUHVVUPNKQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2NO/c1-13(21-10-15-6-16(11-21)8-17(7-15)12-21)24-20(25)5-3-14-2-4-18(22)19(23)9-14/h2-5,9,13,15-17H,6-8,10-12H2,1H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
N-[1-(1-adamantyl)ethyl]-3-(3,4-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-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 3301196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).