N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide

C21H30N2O4 — CID 171556867

IUPACN-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
SMILESCCN(CC)C(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
InChIInChI=1S/C21H30N2O4/c1-4-23(5-2)21(27)8-6-7-20(26)22-18-12-9-17(10-13-18)11-14-19(25)15-16(3)24/h9-10,12-13H,4-8,11,14-15H2,1-3H3,(H,22,26)
InChIKeyGYDOXWAAUMNDPE-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.14
Rot. Bonds12

About N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide

N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide (PubChem CID 171556867) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide.

Molecular Properties

Compound NameN-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
PubChem CID171556867
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide
SMILESCCN(CC)C(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
InChIInChI=1S/C21H30N2O4/c1-4-23(5-2)21(27)8-6-7-20(26)22-18-12-9-17(10-13-18)11-14-19(25)15-16(3)24/h9-10,12-13H,4-8,11,14-15H2,1-3H3,(H,22,26)
InChIKeyGYDOXWAAUMNDPE-UHFFFAOYSA-N
XLogP3.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
4-[[5-(diethylamino)-5-oxopentanoyl]amino]benzoic acid
CID 119177704
N-(4-heptylphenyl)heptanamide
CID 101077737
N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]-5-methoxypentanamide
CID 86871795
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N',N'-diethyl-N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]pentanediamide
CID 56520484
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
N-(6-amino-3-pyridinyl)-N',N'-diethylpentanediamide;hydrochloride
CID 119515259
N,N'-bis[4-(diethylcarbamoyl)phenyl]decanediamide
CID 17196837
N'-[1-(6-amino-3-methyl-6-oxohexan-3-yl)oxy-3-methylpentan-3-yl]-N-[4-(3,5-dioxohexyl)phenyl]pentanediamide
CID 143668136
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide?
The IUPAC name of N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide (CID 171556867) is N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide.
What is the SMILES notation for N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide?
The canonical SMILES for N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide is CCN(CC)C(=O)CCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1.
What is the InChIKey of N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide?
The InChIKey is GYDOXWAAUMNDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-23(5-2)21(27)8-6-7-20(26)22-18-12-9-17(10-13-18)11-14-19(25)15-16(3)24/h9-10,12-13H,4-8,11,14-15H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide?
N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide has a molecular weight of 374.48 g/mol, XLogP of 3.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dioxohexyl)phenyl]-N',N'-diethylpentanediamide is sourced from PubChem (CID 171556867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).