N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide

C22H28N2O3 — CID 76854345

IUPACN-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide
SMILESNC(=O)COc1ccc(C=CC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O3/c23-20(25)13-27-19-4-1-15(2-5-19)3-6-21(26)24-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-6,16-18H,7-14H2,(H2,23,25)(H,24,26)
InChIKeyZJDWHUSKCWAKOH-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.90
Rot. Bonds7

About N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide

N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide (PubChem CID 76854345) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide
PubChem CID76854345
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide
SMILESNC(=O)COc1ccc(C=CC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H28N2O3/c23-20(25)13-27-19-4-1-15(2-5-19)3-6-21(26)24-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-6,16-18H,7-14H2,(H2,23,25)(H,24,26)
InChIKeyZJDWHUSKCWAKOH-UHFFFAOYSA-N
XLogP2.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
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-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(cyclohexen-1-yl)ethyl]prop-2-enamide
CID 9488922
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(2-methylphenyl)ethyl]prop-2-enamide
CID 9488854
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 36675680
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 134031178
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 76867651
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 134030162
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 134030570

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide (CID 76854345) is N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide is NC(=O)COc1ccc(C=CC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide?
The InChIKey is ZJDWHUSKCWAKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c23-20(25)13-27-19-4-1-15(2-5-19)3-6-21(26)24-14-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-6,16-18H,7-14H2,(H2,23,25)(H,24,26).
What are the key properties of N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide?
N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 76854345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).