N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide

C22H30N2O4 — CID 109037292

IUPACN-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4/c1-22(2,3)16-9-7-8-10-17(16)24-20(25)11-12-23-15-13-18(26-4)21(28-6)19(14-15)27-5/h7-10,13-14,23H,11-12H2,1-6H3,(H,24,25)
InChIKeyGHBUMPUNQOSLCD-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.45
Rot. Bonds8

About N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide

N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide (PubChem CID 109037292) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide
PubChem CID109037292
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide
SMILESCOc1cc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C22H30N2O4/c1-22(2,3)16-9-7-8-10-17(16)24-20(25)11-12-23-15-13-18(26-4)21(28-6)19(14-15)27-5/h7-10,13-14,23H,11-12H2,1-6H3,(H,24,25)
InChIKeyGHBUMPUNQOSLCD-UHFFFAOYSA-N
XLogP4.45
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109037267
N-(2-tert-butylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109037265
N-(2-tert-butylphenyl)-3-(3,5-dimethylanilino)propanamide
CID 109035689
3-(4-acetamidoanilino)-N-(2-tert-butylphenyl)propanamide
CID 109037274
3-(2-ethoxyanilino)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109039839
N-(2,5-dichlorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109042529
N-(4-fluorophenyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109037688
3-(2-tert-butylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037309
2-(2-tert-butylphenoxy)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 24536655
3-(3-bromoanilino)-N-(2-tert-butylphenyl)propanamide
CID 109037286
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
3-(5-chloro-2-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109039146

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The IUPAC name of N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide (CID 109037292) is N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The canonical SMILES for N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide is COc1cc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
The InChIKey is GHBUMPUNQOSLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)16-9-7-8-10-17(16)24-20(25)11-12-23-15-13-18(26-4)21(28-6)19(14-15)27-5/h7-10,13-14,23H,11-12H2,1-6H3,(H,24,25).
What are the key properties of N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide?
N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide has a molecular weight of 386.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-3-(3,4,5-trimethoxyanilino)propanamide is sourced from PubChem (CID 109037292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).