3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide

C23H29ClN2O3 — CID 55896073

IUPAC3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29ClN2O3/c1-14(2)25-22(28)16-7-12-19(24)20(13-16)26-21(27)15(3)29-18-10-8-17(9-11-18)23(4,5)6/h7-15H,1-6H3,(H,25,28)(H,26,27)
InChIKeyGUCIRPJGDJUNLT-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.18
Rot. Bonds6

About 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide

3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide (PubChem CID 55896073) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
PubChem CID55896073
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H29ClN2O3/c1-14(2)25-22(28)16-7-12-19(24)20(13-16)26-21(27)15(3)29-18-10-8-17(9-11-18)23(4,5)6/h7-15H,1-6H3,(H,25,28)(H,26,27)
InChIKeyGUCIRPJGDJUNLT-UHFFFAOYSA-N
XLogP5.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-methyl-3-[2-(4-methylphenoxy)propanoylamino]benzamide
CID 87004483
3-[2-(4-tert-butylphenoxy)propanoylamino]-N-propan-2-ylbenzamide
CID 17197514
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
N-[3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chlorophenyl]butanamide
CID 17174596
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
(2R)-2-(4-tert-butylphenoxy)-N-(2-chloro-4-fluorophenyl)propanamide
CID 7703445
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 1019991
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
(2R)-2-(4-tert-butylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 973325
N-(3-chloro-2-methylphenyl)-4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]oxybenzamide
CID 4055440
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
(2R)-N-(2,5-dichlorophenyl)-2-(4-propanoylphenoxy)propanamide
CID 8604763

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide (CID 55896073) is 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is GUCIRPJGDJUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-14(2)25-22(28)16-7-12-19(24)20(13-16)26-21(27)15(3)29-18-10-8-17(9-11-18)23(4,5)6/h7-15H,1-6H3,(H,25,28)(H,26,27).
What are the key properties of 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide?
3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 416.95 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenoxy)propanoylamino]-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55896073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).