4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C33H46N6O8 — CID 5119960

IUPAC4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H46N6O8/c1-3-46-26-16-12-24(13-17-26)34-28(40)20-22-32(44)38-36-30(42)10-8-6-5-7-9-11-31(43)37-39-33(45)23-21-29(41)35-25-14-18-27(19-15-25)47-4-2/h12-19H,3-11,20-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,45)
InChIKeyRPVMYVIDRRQVQB-UHFFFAOYSA-N
MW654.77 g/mol
LogP3.65
Rot. Bonds20

About 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 5119960) has the molecular formula C33H46N6O8 and a molecular weight of 654.77 g/mol. Its IUPAC name is 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID5119960
Molecular FormulaC33H46N6O8
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H46N6O8/c1-3-46-26-16-12-24(13-17-26)34-28(40)20-22-32(44)38-36-30(42)10-8-6-5-7-9-11-31(43)37-39-33(45)23-21-29(41)35-25-14-18-27(19-15-25)47-4-2/h12-19H,3-11,20-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,45)
InChIKeyRPVMYVIDRRQVQB-UHFFFAOYSA-N
XLogP3.65
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
6-azido-N-(4-ethoxyphenyl)hexanamide
CID 42612189
N-(4-ethoxyphenyl)-4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]butanamide
CID 5118299
N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
N-(4-ethoxyphenyl)-4-oxo-4-[2-[(E)-3-phenylprop-2-enoyl]hydrazinyl]butanamide
CID 6275606
4-[2-(2-chlorobenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4545792
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
N-(4-ethoxyphenyl)-4-[2-(2-hexoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4942291
N-(4-ethoxyphenyl)-5-oxo-5-phenylpentanamide
CID 110356036

Frequently Asked Questions

What is the IUPAC name of 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 5119960) is 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is RPVMYVIDRRQVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O8/c1-3-46-26-16-12-24(13-17-26)34-28(40)20-22-32(44)38-36-30(42)10-8-6-5-7-9-11-31(43)37-39-33(45)23-21-29(41)35-25-14-18-27(19-15-25)47-4-2/h12-19H,3-11,20-23H2,1-2H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,44)(H,39,45).
What are the key properties of 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 654.77 g/mol, XLogP of 3.65, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 5119960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).