(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide

C22H29NO — CID 7405594

IUPAC(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO/c1-15-3-5-17(6-4-15)7-8-21(24)23-16(2)22-12-18-9-19(13-22)11-20(10-18)14-22/h3-8,16,18-20H,9-14H2,1-2H3,(H,23,24)/b8-7+/t16-,18?,19?,20?,22?/m1/s1
InChIKeyZBGGPKGVFRMTHB-TWOGEZQMSA-N
MW323.48 g/mol
LogP4.73
Rot. Bonds4

About (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 7405594) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID7405594
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29NO/c1-15-3-5-17(6-4-15)7-8-21(24)23-16(2)22-12-18-9-19(13-22)11-20(10-18)14-22/h3-8,16,18-20H,9-14H2,1-2H3,(H,23,24)/b8-7+/t16-,18?,19?,20?,22?/m1/s1
InChIKeyZBGGPKGVFRMTHB-TWOGEZQMSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.73
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-[1-(1-adamantyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6162455
N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
(E)-N-[1-(1-adamantyl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18227466
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929699
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7929601
(E)-N-[1-(1-adamantyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 6211917
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7929697

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide (CID 7405594) is (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZBGGPKGVFRMTHB-TWOGEZQMSA-N. The full InChI is InChI=1S/C22H29NO/c1-15-3-5-17(6-4-15)7-8-21(24)23-16(2)22-12-18-9-19(13-22)11-20(10-18)14-22/h3-8,16,18-20H,9-14H2,1-2H3,(H,23,24)/b8-7+/t16-,18?,19?,20?,22?/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 323.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 7405594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).