dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate

C17H24N2O5 — CID 168904108

IUPACdimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate
SMILESCOC(=O)CCC(CCCC(=O)Nc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C17H24N2O5/c1-23-16(21)11-6-12(17(22)24-2)4-3-5-15(20)19-14-9-7-13(18)8-10-14/h7-10,12H,3-6,11,18H2,1-2H3,(H,19,20)
InChIKeyTYQFDGNXWXQROA-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.12
Rot. Bonds9

About dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate

dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate (PubChem CID 168904108) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate
PubChem CID168904108
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namedimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate
SMILESCOC(=O)CCC(CCCC(=O)Nc1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C17H24N2O5/c1-23-16(21)11-6-12(17(22)24-2)4-3-5-15(20)19-14-9-7-13(18)8-10-14/h7-10,12H,3-6,11,18H2,1-2H3,(H,19,20)
InChIKeyTYQFDGNXWXQROA-UHFFFAOYSA-N
XLogP2.12
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
4-amino-N-(4-aminophenyl)butanamide
CID 90105668
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-aminophenyl)-4-methylsulfinylbutanamide
CID 61288283
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
N-(4-aminophenyl)-3-methoxy-3-methylbutanamide
CID 103017558
5-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 82848160
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
N-(4-aminophenyl)-4-[ethyl(2-methoxyethyl)amino]butanamide
CID 61444637

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate?
The IUPAC name of dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate (CID 168904108) is dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate.
What is the SMILES notation for dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate?
The canonical SMILES for dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate is COC(=O)CCC(CCCC(=O)Nc1ccc(N)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate?
The InChIKey is TYQFDGNXWXQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-23-16(21)11-6-12(17(22)24-2)4-3-5-15(20)19-14-9-7-13(18)8-10-14/h7-10,12H,3-6,11,18H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate?
dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate has a molecular weight of 336.39 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate is sourced from PubChem (CID 168904108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).