3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide

C22H35N3O3 — CID 103599344

IUPAC3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
SMILESCC(=CC(=O)NCC(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35N3O3/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)8-20(26)24-15-21(27)23-2-3-25-4-6-28-7-5-25/h8,17-19H,2-7,9-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyWVYFIIPNODGPOE-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.71
Rot. Bonds7

About 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide

3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide (PubChem CID 103599344) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
PubChem CID103599344
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
SMILESCC(=CC(=O)NCC(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35N3O3/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)8-20(26)24-15-21(27)23-2-3-25-4-6-28-7-5-25/h8,17-19H,2-7,9-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyWVYFIIPNODGPOE-UHFFFAOYSA-N
XLogP1.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.71
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-(2-morpholin-4-ylethyl)adamantane-1-carboxamide
CID 2862149
2-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)acetamide
CID 108994050
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxane-4-carboxamide
CID 112991537
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclopentanecarboxamide
CID 47178269
2-(diethylcarbamoylamino)-N-(2-morpholin-4-ylethyl)acetamide
CID 110285196
3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
CID 110209471
2-[[(E)-4-(2-morpholin-4-ylethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926424
N-(2-morpholin-4-ylethyl)pentanamide;sulfuric acid
CID 162122494
(E)-2-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-3-thiophen-2-ylprop-2-enamide
CID 110305491
N-(2-morpholin-4-ylethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 108994232
(2S)-2-amino-3-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]butanamide;dihydrochloride
CID 119863888
(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide
CID 110625280

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide (CID 103599344) is 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide is CC(=CC(=O)NCC(=O)NCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide?
The InChIKey is WVYFIIPNODGPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16(22-12-17-9-18(13-22)11-19(10-17)14-22)8-20(26)24-15-21(27)23-2-3-25-4-6-28-7-5-25/h8,17-19H,2-7,9-15H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide?
3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide has a molecular weight of 389.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide is sourced from PubChem (CID 103599344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).