3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide

C20H31NO3 — CID 111486196

IUPAC3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(O)CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c1-14(6-18(22)21-13-20(23)2-4-24-5-3-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17,23H,2-5,7-13H2,1H3,(H,21,22)
InChIKeyRRJKRTBFTUVBRT-UHFFFAOYSA-N
MW333.47 g/mol
LogP2.81
Rot. Bonds4

About 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide

3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide (PubChem CID 111486196) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide
PubChem CID111486196
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(O)CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO3/c1-14(6-18(22)21-13-20(23)2-4-24-5-3-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17,23H,2-5,7-13H2,1H3,(H,21,22)
InChIKeyRRJKRTBFTUVBRT-UHFFFAOYSA-N
XLogP2.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.81
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

3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
CID 110209471
(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
CID 97435278
(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
CID 98786738
2-[(4-hydroxyoxan-4-yl)methylamino]acetamide
CID 81130797
(E)-N-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79039607
N-[(4-hydroxyoxan-4-yl)methyl]oxolane-3-carboxamide
CID 79039521
N-[(4-hydroxyoxan-4-yl)methyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 103712065
2-cycloheptyl-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 111825728
N-[(4-hydroxyoxan-4-yl)methyl]-2-morpholin-3-ylacetamide
CID 81130635
N-[(4-hydroxyoxan-4-yl)methyl]-2-propan-2-yliminopropanamide
CID 123380964
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
1-amino-N-[(4-hydroxyoxan-4-yl)methyl]-3-methylcyclohexane-1-carboxamide
CID 81130808

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide (CID 111486196) is 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide is CC(=CC(=O)NCC1(O)CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide?
The InChIKey is RRJKRTBFTUVBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(6-18(22)21-13-20(23)2-4-24-5-3-20)19-10-15-7-16(11-19)9-17(8-15)12-19/h6,15-17,23H,2-5,7-13H2,1H3,(H,21,22).
What are the key properties of 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide?
3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide has a molecular weight of 333.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide is sourced from PubChem (CID 111486196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).