2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid

C28H36N2O8 — CID 156711601

IUPAC2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid
SMILESCNC(=O)C(CCC=O)N(C=O)C=O.Cc1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C20H24O4.C8H12N2O4/c1-15-6-9-19(14-16(15)2)24-13-5-3-4-12-23-18-10-7-17(8-11-18)20(21)22;1-9-8(14)7(3-2-4-11)10(5-12)6-13/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22);4-7H,2-3H2,1H3,(H,9,14)
InChIKeyXPMXTGJJBKVYAD-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.32
Rot. Bonds16

About 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid

2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid (PubChem CID 156711601) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid.

Molecular Properties

Compound Name2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid
PubChem CID156711601
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid
SMILESCNC(=O)C(CCC=O)N(C=O)C=O.Cc1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1C
InChIInChI=1S/C20H24O4.C8H12N2O4/c1-15-6-9-19(14-16(15)2)24-13-5-3-4-12-23-18-10-7-17(8-11-18)20(21)22;1-9-8(14)7(3-2-4-11)10(5-12)6-13/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22);4-7H,2-3H2,1H3,(H,9,14)
InChIKeyXPMXTGJJBKVYAD-UHFFFAOYSA-N
XLogP3.32
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid 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

tert-butyl 4-[5-(4-formyl-3-methylphenoxy)pentoxy]benzoate;ethane;2-[formyl(methyl)amino]-N-methyl-5-oxopentanamide
CID 156713200
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
5-[6-(6-amino-3-pyridinyl)hexoxy]-N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155583753
2-formyl-4-[5-(4-hydroxybutoxy)pentoxy]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 142365374
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
CID 123519248
acetylene;pentanedial;N,N',2-trimethyl-4-(5-oxopentoxy)benzohydrazide
CID 155584061
4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123475266

Frequently Asked Questions

What is the IUPAC name of 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid?
The IUPAC name of 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid (CID 156711601) is 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid.
What is the SMILES notation for 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid?
The canonical SMILES for 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid is CNC(=O)C(CCC=O)N(C=O)C=O.Cc1ccc(OCCCCCOc2ccc(C(=O)O)cc2)cc1C.
What is the InChIKey of 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid?
The InChIKey is XPMXTGJJBKVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4.C8H12N2O4/c1-15-6-9-19(14-16(15)2)24-13-5-3-4-12-23-18-10-7-17(8-11-18)20(21)22;1-9-8(14)7(3-2-4-11)10(5-12)6-13/h6-11,14H,3-5,12-13H2,1-2H3,(H,21,22);4-7H,2-3H2,1H3,(H,9,14).
What are the key properties of 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid?
2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid has a molecular weight of 528.60 g/mol, XLogP of 3.32, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diformylamino)-N-methyl-5-oxopentanamide;4-[5-(3,4-dimethylphenoxy)pentoxy]benzoic acid is sourced from PubChem (CID 156711601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).