4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid

C32H44N2O4 — CID 70564301

IUPAC4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid
SMILESCC=CC(=O)N(CCCC(=O)N(CCCC(=O)O)c1c(CC)cccc1CC)c1c(CC)cccc1CC
InChIInChI=1S/C32H44N2O4/c1-6-15-28(35)33(31-24(7-2)16-11-17-25(31)8-3)22-13-20-29(36)34(23-14-21-30(37)38)32-26(9-4)18-12-19-27(32)10-5/h6,11-12,15-19H,7-10,13-14,20-23H2,1-5H3,(H,37,38)
InChIKeyYLDBJQSKUUDEFZ-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.52
Rot. Bonds15

About 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid

4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid (PubChem CID 70564301) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid
PubChem CID70564301
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid
SMILESCC=CC(=O)N(CCCC(=O)N(CCCC(=O)O)c1c(CC)cccc1CC)c1c(CC)cccc1CC
InChIInChI=1S/C32H44N2O4/c1-6-15-28(35)33(31-24(7-2)16-11-17-25(31)8-3)22-13-20-29(36)34(23-14-21-30(37)38)32-26(9-4)18-12-19-27(32)10-5/h6,11-12,15-19H,7-10,13-14,20-23H2,1-5H3,(H,37,38)
InChIKeyYLDBJQSKUUDEFZ-UHFFFAOYSA-N
XLogP6.52
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid with MolForge

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Related Compounds

4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833
3-amino-N-(2,6-diethylphenyl)-N-ethylpropanamide
CID 28795326
(E)-N-(3-oxobutyl)-N-phenylbut-2-enamide
CID 102410288
3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
CID 82320751
N-[[(Z)-but-2-enoxy]methyl]-2-chloro-N-(2,6-diethylphenyl)acetamide
CID 6448437
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
3-(N-acetyl-2,6-diethylanilino)-N-ethyl-N-phenylpropanamide
CID 113126202
3-(N-acetyl-2,6-diethylanilino)-N-methyl-N-phenylpropanamide
CID 113126191
2-chloro-N-(2,6-diethylphenyl)-N-ethylacetamide
CID 163807844
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240
3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid?
The IUPAC name of 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid (CID 70564301) is 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid.
What is the SMILES notation for 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid?
The canonical SMILES for 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid is CC=CC(=O)N(CCCC(=O)N(CCCC(=O)O)c1c(CC)cccc1CC)c1c(CC)cccc1CC.
What is the InChIKey of 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid?
The InChIKey is YLDBJQSKUUDEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-6-15-28(35)33(31-24(7-2)16-11-17-25(31)8-3)22-13-20-29(36)34(23-14-21-30(37)38)32-26(9-4)18-12-19-27(32)10-5/h6,11-12,15-19H,7-10,13-14,20-23H2,1-5H3,(H,37,38).
What are the key properties of 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid?
4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid has a molecular weight of 520.71 g/mol, XLogP of 6.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(N-but-2-enoyl-2,6-diethylanilino)butanoyl]-2,6-diethylanilino]butanoic acid is sourced from PubChem (CID 70564301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).