1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one

C56H66N4O8 — CID 158739729

IUPAC1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one
SMILESCC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(O)CN.CCc1cccc(CC(=O)c2cc(C(=O)CCC(C)O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1
InChIInChI=1S/C29H30O4.C12H12O3.C6H8N2.C6H7N.C3H9NO/c1-3-21-10-7-11-23(14-21)16-29(33)26-18-24(27(31)13-12-20(2)30)17-25(19-26)28(32)15-22-8-5-4-6-9-22;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;1-3(5)2-4/h4-11,14,17-20,30H,3,12-13,15-16H2,1-2H3;4-6H,1-3H3;1-4H,7-8H2;1-5H,7H2;3,5H,2,4H2,1H3
InChIKeyIMDFPRGIMCCSSS-UHFFFAOYSA-N
MW923.16 g/mol
LogP9.18
Rot. Bonds15

About 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one

1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one (PubChem CID 158739729) has the molecular formula C56H66N4O8 and a molecular weight of 923.16 g/mol. Its IUPAC name is 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one
PubChem CID158739729
Molecular FormulaC56H66N4O8
Molecular Weight923.16 g/mol
Exact Mass922.49
IUPAC Name1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one
SMILESCC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(O)CN.CCc1cccc(CC(=O)c2cc(C(=O)CCC(C)O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1
InChIInChI=1S/C29H30O4.C12H12O3.C6H8N2.C6H7N.C3H9NO/c1-3-21-10-7-11-23(14-21)16-29(33)26-18-24(27(31)13-12-20(2)30)17-25(19-26)28(32)15-22-8-5-4-6-9-22;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;1-3(5)2-4/h4-11,14,17-20,30H,3,12-13,15-16H2,1-2H3;4-6H,1-3H3;1-4H,7-8H2;1-5H,7H2;3,5H,2,4H2,1H3
InChIKeyIMDFPRGIMCCSSS-UHFFFAOYSA-N
XLogP9.18
TPSA246.96 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.16
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[3-acetyl-5-[2-(3-ethylphenyl)acetyl]phenyl]-2-phenylethanone;aniline;benzene-1,3-diamine;benzene-1,3,5-tricarbonyl chloride
CID 160908456
1-(4-aminophenyl)-2-(3-ethylphenyl)ethanone
CID 145137621
5-(3-ethylphenyl)-4-oxopentanamide
CID 90850314
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
CID 146481380
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-(3-ethylphenyl)propan-2-ol
CID 85092525
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
2-(3-aminophenyl)-1-(3-methylphenyl)ethanone
CID 116577163
5-amino-1-(3-ethylphenyl)hexan-1-one
CID 116610152
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one?
The IUPAC name of 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one (CID 158739729) is 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one?
The canonical SMILES for 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one is CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1.CC(O)CN.CCc1cccc(CC(=O)c2cc(C(=O)CCC(C)O)cc(C(=O)Cc3ccccc3)c2)c1.Nc1cccc(N)c1.Nc1ccccc1.
What is the InChIKey of 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one?
The InChIKey is IMDFPRGIMCCSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4.C12H12O3.C6H8N2.C6H7N.C3H9NO/c1-3-21-10-7-11-23(14-21)16-29(33)26-18-24(27(31)13-12-20(2)30)17-25(19-26)28(32)15-22-8-5-4-6-9-22;1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;1-3(5)2-4/h4-11,14,17-20,30H,3,12-13,15-16H2,1-2H3;4-6H,1-3H3;1-4H,7-8H2;1-5H,7H2;3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one?
1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one has a molecular weight of 923.16 g/mol, XLogP of 9.18, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;aniline;benzene-1,3-diamine;1-(3,5-diacetylphenyl)ethanone;1-[3-[2-(3-ethylphenyl)acetyl]-5-(2-phenylacetyl)phenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 158739729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).