3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide

C17H31N3O3 — CID 148903882

IUPAC3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide
SMILESCC1CCCCN1C(C)(C)C(=O)NC(=O)C=C(N)C(C)(C)CO
InChIInChI=1S/C17H31N3O3/c1-12-8-6-7-9-20(12)17(4,5)15(23)19-14(22)10-13(18)16(2,3)11-21/h10,12,21H,6-9,11,18H2,1-5H3,(H,19,22,23)
InChIKeyMIRPXMZOCUVKQZ-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.14
Rot. Bonds5

About 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide

3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide (PubChem CID 148903882) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide.

Molecular Properties

Compound Name3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide
PubChem CID148903882
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide
SMILESCC1CCCCN1C(C)(C)C(=O)NC(=O)C=C(N)C(C)(C)CO
InChIInChI=1S/C17H31N3O3/c1-12-8-6-7-9-20(12)17(4,5)15(23)19-14(22)10-13(18)16(2,3)11-21/h10,12,21H,6-9,11,18H2,1-5H3,(H,19,22,23)
InChIKeyMIRPXMZOCUVKQZ-UHFFFAOYSA-N
XLogP1.14
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-hydroxy-4,4-dimethylpent-2-enimidoyl]-2-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 173486390
3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(oxan-4-ylsulfonyl)propanoyl]pent-2-enamide
CID 147091244
2-methyl-2-(2-methylpiperidin-1-yl)propanoyl chloride
CID 82040589
3-amino-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropanoyl]-4,4-dimethyl-5-(oxan-2-yloxy)pent-2-enamide
CID 148772878
N-[5-ethyl-4-(1-hydroxy-2-methylpropan-2-yl)furan-2-yl]-2-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 91227549
2-methyl-2-(2-methylpyrrolidin-1-yl)propan-1-ol
CID 104549070
(2S)-2-methyl-2-[(2R)-2-methylpiperidin-1-yl]butanoic acid
CID 124824951
N-[3-[(Z)-1-hydroxyprop-1-en-2-yl]-1,2-oxazol-5-yl]-2-methyl-2-(2-methylpiperidin-1-yl)propanamide
CID 136617843
(2R)-2-methyl-1-(2-methylbutan-2-yl)piperidine
CID 135276968
N-cyclopentyl-3-hydroxy-2,2-dimethylpropanamide
CID 66746460
2-amino-2-methyl-3-(2-methylpiperidin-1-yl)propan-1-ol
CID 64795621
3-(2-methylpiperidin-1-yl)propanamide
CID 15121454

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide?
The IUPAC name of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide (CID 148903882) is 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide.
What is the SMILES notation for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide?
The canonical SMILES for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide is CC1CCCCN1C(C)(C)C(=O)NC(=O)C=C(N)C(C)(C)CO.
What is the InChIKey of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide?
The InChIKey is MIRPXMZOCUVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-12-8-6-7-9-20(12)17(4,5)15(23)19-14(22)10-13(18)16(2,3)11-21/h10,12,21H,6-9,11,18H2,1-5H3,(H,19,22,23).
What are the key properties of 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide?
3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide has a molecular weight of 325.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-4,4-dimethyl-N-[2-methyl-2-(2-methylpiperidin-1-yl)propanoyl]pent-2-enamide is sourced from PubChem (CID 148903882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).