N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione

C29H41N3O5 — CID 170731836

IUPACN-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione
SMILESCCC(=O)CCC(C)C(C)=O.CCc1cc(NC(=O)c2ccc(NN(C)O)cc2)ccc1C(=O)C(C)C
InChIInChI=1S/C20H25N3O3.C9H16O2/c1-5-14-12-17(10-11-18(14)19(24)13(2)3)21-20(25)15-6-8-16(9-7-15)22-23(4)26;1-4-9(11)6-5-7(2)8(3)10/h6-13,22,26H,5H2,1-4H3,(H,21,25);7H,4-6H2,1-3H3
InChIKeyQXJFGIIXFUSOFC-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.96
Rot. Bonds12

About N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione

N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione (PubChem CID 170731836) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione.

Molecular Properties

Compound NameN-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione
PubChem CID170731836
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC NameN-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione
SMILESCCC(=O)CCC(C)C(C)=O.CCc1cc(NC(=O)c2ccc(NN(C)O)cc2)ccc1C(=O)C(C)C
InChIInChI=1S/C20H25N3O3.C9H16O2/c1-5-14-12-17(10-11-18(14)19(24)13(2)3)21-20(25)15-6-8-16(9-7-15)22-23(4)26;1-4-9(11)6-5-7(2)8(3)10/h6-13,22,26H,5H2,1-4H3,(H,21,25);7H,4-6H2,1-3H3
InChIKeyQXJFGIIXFUSOFC-UHFFFAOYSA-N
XLogP5.96
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione with MolForge

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Related Compounds

1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
CID 155584725
N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-3-(2-methoxyethoxy)benzamide
CID 170731884
N-[3-ethyl-4-(2-methylbutanoyl)phenyl]-4-methyl-3-(methylamino)benzamide
CID 170731819
2-ethyl-4-(pyridine-4-carbonylamino)benzoic acid
CID 19699090
[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione
CID 176946342
N-(4-aminophenyl)-4-(2-methylpropanoyl)benzamide;2-methylpropane
CID 144512975
2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione
CID 168899760
N-[3-hydroxy-4-(2-methylpropanoyl)phenyl]acetamide
CID 39334526
N-(3,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309070
2-[1-(diethylamino)ethyl]-4-[(4-phenylbenzoyl)amino]benzoic acid
CID 69497331
4-(dimethylsulfamoylamino)-N-(4-pentan-2-ylphenyl)benzamide
CID 13489997
2-(dimethylamino)-N,N-diethyl-5-[(4-ethylbenzoyl)amino]benzamide
CID 5021314

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione?
The IUPAC name of N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione (CID 170731836) is N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione.
What is the SMILES notation for N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione?
The canonical SMILES for N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione is CCC(=O)CCC(C)C(C)=O.CCc1cc(NC(=O)c2ccc(NN(C)O)cc2)ccc1C(=O)C(C)C.
What is the InChIKey of N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione?
The InChIKey is QXJFGIIXFUSOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C9H16O2/c1-5-14-12-17(10-11-18(14)19(24)13(2)3)21-20(25)15-6-8-16(9-7-15)22-23(4)26;1-4-9(11)6-5-7(2)8(3)10/h6-13,22,26H,5H2,1-4H3,(H,21,25);7H,4-6H2,1-3H3.
What are the key properties of N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione?
N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione has a molecular weight of 511.66 g/mol, XLogP of 5.96, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione is sourced from PubChem (CID 170731836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).