(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide

C22H28N2O4 — CID 36675680

IUPAC(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O
InChIInChI=1S/C22H28N2O4/c1-27-19-9-14(2-4-18(19)28-13-20(23)25)3-5-21(26)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,9,15-17H,6-8,10-13H2,1H3,(H2,23,25)(H,24,26)/b5-3+
InChIKeyNUBGEULHIXXWLL-HWKANZROSA-N
MW384.48 g/mol
LogP2.66
Rot. Bonds7

About (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 36675680) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID36675680
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O
InChIInChI=1S/C22H28N2O4/c1-27-19-9-14(2-4-18(19)28-13-20(23)25)3-5-21(26)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,9,15-17H,6-8,10-13H2,1H3,(H2,23,25)(H,24,26)/b5-3+
InChIKeyNUBGEULHIXXWLL-HWKANZROSA-N
XLogP2.66
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3608484
(E)-N-(1-adamantyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26910618
N-(1-adamantyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78573727
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
N-(1-adamantyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611574
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3617927
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(1,1-diphenylethyl)prop-2-enamide
CID 56523661
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(9H-xanthen-9-yl)prop-2-enamide
CID 56547609
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide (CID 36675680) is (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCC(N)=O.
What is the InChIKey of (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is NUBGEULHIXXWLL-HWKANZROSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-19-9-14(2-4-18(19)28-13-20(23)25)3-5-21(26)24-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,9,15-17H,6-8,10-13H2,1H3,(H2,23,25)(H,24,26)/b5-3+.
What are the key properties of (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 384.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 36675680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).