N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide

C21H24Cl2N2O3 — CID 4530961

IUPACN-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3/c1-21(2,3)25-20(27)15-7-4-5-8-17(15)24-19(26)9-6-12-28-18-11-10-14(22)13-16(18)23/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAJNVIXFJQUWHML-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.32
Rot. Bonds7

About N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide

N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide (PubChem CID 4530961) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
PubChem CID4530961
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC NameN-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N2O3/c1-21(2,3)25-20(27)15-7-4-5-8-17(15)24-19(26)9-6-12-28-18-11-10-14(22)13-16(18)23/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyAJNVIXFJQUWHML-UHFFFAOYSA-N
XLogP5.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.32
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

4-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)butanamide
CID 2838387
4-(2,4-dichlorophenoxy)-N-naphthalen-1-ylbutanamide
CID 2177409
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
2-(4-aminobutanoylamino)-N-tert-butylbenzamide
CID 119280575
2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935251
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
CID 17256499
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
3-[3-(2,4-dichlorophenoxy)propanoylamino]-2-methylbenzamide
CID 87036675
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide (CID 4530961) is N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide is CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide?
The InChIKey is AJNVIXFJQUWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-21(2,3)25-20(27)15-7-4-5-8-17(15)24-19(26)9-6-12-28-18-11-10-14(22)13-16(18)23/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide?
N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide has a molecular weight of 423.34 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide is sourced from PubChem (CID 4530961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).