(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide

C22H29NO2 — CID 7929667

IUPAC(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO2/c1-15(22-12-17-8-18(13-22)10-19(9-17)14-22)23-21(24)7-6-16-4-3-5-20(11-16)25-2/h3-7,11,15,17-19H,8-10,12-14H2,1-2H3,(H,23,24)/b7-6+/t15-,17?,18?,19?,22?/m0/s1
InChIKeyNQYLCGBUHUXZPQ-UCAHRFNLSA-N
MW339.48 g/mol
LogP4.43
Rot. Bonds5

About (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 7929667) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID7929667
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H29NO2/c1-15(22-12-17-8-18(13-22)10-19(9-17)14-22)23-21(24)7-6-16-4-3-5-20(11-16)25-2/h3-7,11,15,17-19H,8-10,12-14H2,1-2H3,(H,23,24)/b7-6+/t15-,17?,18?,19?,22?/m0/s1
InChIKeyNQYLCGBUHUXZPQ-UCAHRFNLSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7929601
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-[(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-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 3581732
N-[1-(1-adamantyl)ethyl]-3-(2,6-dichlorophenyl)prop-2-enamide
CID 5055234
(E)-N-[1-(1-adamantyl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 18227466
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(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
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 7929667) is (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is NQYLCGBUHUXZPQ-UCAHRFNLSA-N. The full InChI is InChI=1S/C22H29NO2/c1-15(22-12-17-8-18(13-22)10-19(9-17)14-22)23-21(24)7-6-16-4-3-5-20(11-16)25-2/h3-7,11,15,17-19H,8-10,12-14H2,1-2H3,(H,23,24)/b7-6+/t15-,17?,18?,19?,22?/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 339.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7929667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).