2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one

C28H50N2O5 — CID 158612254

IUPAC2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one
SMILESC=C(CCO)C(=O)C(C)C.C=C(CN(C)C)C(=O)C(C)C.C=C(CN1CCOCC1)C(=O)C(C)C
InChIInChI=1S/C11H19NO2.C9H17NO.C8H14O2/c1-9(2)11(13)10(3)8-12-4-6-14-7-5-12;1-7(2)9(11)8(3)6-10(4)5;1-6(2)8(10)7(3)4-5-9/h9H,3-8H2,1-2H3;7H,3,6H2,1-2,4-5H3;6,9H,3-5H2,1-2H3
InChIKeyHWZBBLDHCZRAOU-UHFFFAOYSA-N
MW494.72 g/mol
LogP3.58
Rot. Bonds12

About 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one

2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one (PubChem CID 158612254) has the molecular formula C28H50N2O5 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one
PubChem CID158612254
Molecular FormulaC28H50N2O5
Molecular Weight494.72 g/mol
Exact Mass494.37
IUPAC Name2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one
SMILESC=C(CCO)C(=O)C(C)C.C=C(CN(C)C)C(=O)C(C)C.C=C(CN1CCOCC1)C(=O)C(C)C
InChIInChI=1S/C11H19NO2.C9H17NO.C8H14O2/c1-9(2)11(13)10(3)8-12-4-6-14-7-5-12;1-7(2)9(11)8(3)6-10(4)5;1-6(2)8(10)7(3)4-5-9/h9H,3-8H2,1-2H3;7H,3,6H2,1-2,4-5H3;6,9H,3-5H2,1-2H3
InChIKeyHWZBBLDHCZRAOU-UHFFFAOYSA-N
XLogP3.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-N-methyl-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 176757490
N-[(2S)-3-methylbutan-2-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 176757997
N-(3,3-dimethylbutan-2-yl)-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 176757674
N-(4-hydroxybutan-2-yl)-2-morpholin-4-ylacetamide
CID 110011691
2-(dimethylamino)ethanol;4-ethylmorpholine
CID 174947798
1,3-dimorpholin-4-ylpropan-2-one
CID 139559066
2-amino-4-methyl-1-morpholin-4-ylpentan-3-one
CID 83686496
4-hydroxy-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 79201322
N-(2,2-dimethylpropyl)-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 176757749
1-[methyl(2-methylprop-2-enyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 71859849
N,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 22954090
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one?
The IUPAC name of 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one (CID 158612254) is 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one is C=C(CCO)C(=O)C(C)C.C=C(CN(C)C)C(=O)C(C)C.C=C(CN1CCOCC1)C(=O)C(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one?
The InChIKey is HWZBBLDHCZRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2.C9H17NO.C8H14O2/c1-9(2)11(13)10(3)8-12-4-6-14-7-5-12;1-7(2)9(11)8(3)6-10(4)5;1-6(2)8(10)7(3)4-5-9/h9H,3-8H2,1-2H3;7H,3,6H2,1-2,4-5H3;6,9H,3-5H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one?
2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one has a molecular weight of 494.72 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-methylpent-1-en-3-one;6-hydroxy-2-methyl-4-methylidenehexan-3-one;4-methyl-2-(morpholin-4-ylmethyl)pent-1-en-3-one is sourced from PubChem (CID 158612254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).