N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide

C24H31N3O4 — CID 55532439

IUPACN-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-5-31-20-13-7-6-12-19(20)22(29)25-15-9-14-21(28)26-17-10-8-11-18(16-17)27-23(30)24(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyVXGAIYWXEMFUSZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.22
Rot. Bonds9

About N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide

N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide (PubChem CID 55532439) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
PubChem CID55532439
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C24H31N3O4/c1-5-31-20-13-7-6-12-19(20)22(29)25-15-9-14-21(28)26-17-10-8-11-18(16-17)27-23(30)24(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyVXGAIYWXEMFUSZ-UHFFFAOYSA-N
XLogP4.22
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-acetylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 9078863
2-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
CID 9070894
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 8500146
2-ethoxy-N-[4-oxo-4-(2,4,4-trimethylpentan-2-ylamino)butyl]benzamide
CID 52559669
2-ethoxy-N-[4-[4-(methylcarbamoyl)anilino]-4-oxobutyl]benzamide
CID 9091546
2-ethoxy-N-[4-(2-ethylanilino)-4-oxobutyl]benzamide
CID 8565305
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
CID 9077017
2-ethoxy-N-[4-(3-hydroxypropylamino)-4-oxobutyl]benzamide
CID 78854842
N-[4-(2,3-dichloroanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 26586169
2-ethoxy-N-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-4-oxobutyl]benzamide
CID 9148068
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807711

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The IUPAC name of N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide (CID 55532439) is N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide?
The InChIKey is VXGAIYWXEMFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-31-20-13-7-6-12-19(20)22(29)25-15-9-14-21(28)26-17-10-8-11-18(16-17)27-23(30)24(2,3)4/h6-8,10-13,16H,5,9,14-15H2,1-4H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide?
N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide has a molecular weight of 425.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide is sourced from PubChem (CID 55532439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).