4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid

C18H28N2O3 — CID 142643636

IUPAC4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid
SMILESCc1ccc(NCCCCCN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C18H28N2O3/c1-14-7-8-16(13-15(14)2)19-11-5-4-6-12-20(3)17(21)9-10-18(22)23/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyFYCIXNQHDUSILC-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.21
Rot. Bonds10

About 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid

4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid (PubChem CID 142643636) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid
PubChem CID142643636
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid
SMILESCc1ccc(NCCCCCN(C)C(=O)CCC(=O)O)cc1C
InChIInChI=1S/C18H28N2O3/c1-14-7-8-16(13-15(14)2)19-11-5-4-6-12-20(3)17(21)9-10-18(22)23/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,23)
InChIKeyFYCIXNQHDUSILC-UHFFFAOYSA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
Ethyl 1-[3-(3,4-dimethylanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740689
Nbi-59159
CID 11369932
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
4-(3-Ethylanilino)-4-oxobutanoic acid
CID 888006
Succinamic acid, N-(3,4-dimethylphenyl)-
CID 578337
4-Oxo-4-(p-tolylamino)butanoic acid
CID 675566
1-(4-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2900602
5-Oxo-1-[3-(p-tolylaminooxalyl-amino)-propyl]-pyrrolidine-3-carboxylic acid
CID 3163607
4-[4-(3-Ethyl-4-methyl-phenylamino)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-butyric acid
CID 11566146
4-[(3-Methylphenyl)amino]-4-oxobutanoic acid
CID 763244
6-{N-[4-(dimethylamino)phenyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 2932328

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid (CID 142643636) is 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid is Cc1ccc(NCCCCCN(C)C(=O)CCC(=O)O)cc1C.
What is the InChIKey of 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid?
The InChIKey is FYCIXNQHDUSILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-7-8-16(13-15(14)2)19-11-5-4-6-12-20(3)17(21)9-10-18(22)23/h7-8,13,19H,4-6,9-12H2,1-3H3,(H,22,23).
What are the key properties of 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid?
4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethylanilino)pentyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 142643636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).