2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one

C26H36N2O3 — CID 175047147

IUPAC2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one
SMILESCC(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCC(C=O)Cc1ccccc1
InChIInChI=1S/C15H22N2O2.C11H14O/c1-12(16(2)3)15(18)13-4-6-14(7-5-13)17-8-10-19-11-9-17;1-2-10(9-12)8-11-6-4-3-5-7-11/h4-7,12H,8-11H2,1-3H3;3-7,9-10H,2,8H2,1H3
InChIKeyCRJWYJAVRGVUCX-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.11
Rot. Bonds8

About 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one

2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one (PubChem CID 175047147) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one.

Molecular Properties

Compound Name2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one
PubChem CID175047147
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one
SMILESCC(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCC(C=O)Cc1ccccc1
InChIInChI=1S/C15H22N2O2.C11H14O/c1-12(16(2)3)15(18)13-4-6-14(7-5-13)17-8-10-19-11-9-17;1-2-10(9-12)8-11-6-4-3-5-7-11/h4-7,12H,8-11H2,1-3H3;3-7,9-10H,2,8H2,1H3
InChIKeyCRJWYJAVRGVUCX-UHFFFAOYSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;1-(4-morpholin-4-ylphenyl)-2-phenylethanone
CID 90024820
2,6-bis(dimethylamino)-3,5-bis(4-morpholin-4-ylphenyl)-1,7-diphenylheptan-4-one
CID 175073819
2-ethyl-3-(4-morpholin-4-ylphenyl)-1,4-diphenylbutan-1-one
CID 175266354
2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 57110605
2-(dimethylamino)-4-(4-morpholin-4-ylphenyl)-5-phenylpentanal
CID 87659120
2-benzyl-1-[2-(dimethylamino)-4-morpholin-4-ylphenyl]butan-1-one
CID 68649647
4-amino-2,2-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 68890716
[benzyl(dimethyl)stannyl]-(4-morpholin-4-ylphenyl)methanone
CID 174435606
N-[(2R)-2-hydroxy-3-phenylpropyl]-4-morpholin-4-ylbenzamide
CID 95327413
[(2S)-2-benzyl-1-(4-morpholin-4-ylphenyl)-1-oxobutan-2-yl]-dimethylazanium
CID 6966491
2-amino-4,4-dimethyl-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 57126058
2-[[3-(dimethylamino)-2-methylphenyl]methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one
CID 156698871

Frequently Asked Questions

What is the IUPAC name of 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The IUPAC name of 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one (CID 175047147) is 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one.
What is the SMILES notation for 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The canonical SMILES for 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one is CC(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.CCC(C=O)Cc1ccccc1.
What is the InChIKey of 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one?
The InChIKey is CRJWYJAVRGVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C11H14O/c1-12(16(2)3)15(18)13-4-6-14(7-5-13)17-8-10-19-11-9-17;1-2-10(9-12)8-11-6-4-3-5-7-11/h4-7,12H,8-11H2,1-3H3;3-7,9-10H,2,8H2,1H3.
What are the key properties of 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one?
2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one has a molecular weight of 424.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbutanal;2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)propan-1-one is sourced from PubChem (CID 175047147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).