N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide

C21H28N2O3 — CID 109037267

IUPACN-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc1OC
InChIInChI=1S/C21H28N2O3/c1-21(2,3)16-8-6-7-9-17(16)23-20(24)12-13-22-15-10-11-18(25-4)19(14-15)26-5/h6-11,14,22H,12-13H2,1-5H3,(H,23,24)
InChIKeyWPXNFUOXEFFNFW-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.44
Rot. Bonds7

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

N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide (PubChem CID 109037267) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
PubChem CID109037267
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc1OC
InChIInChI=1S/C21H28N2O3/c1-21(2,3)16-8-6-7-9-17(16)23-20(24)12-13-22-15-10-11-18(25-4)19(14-15)26-5/h6-11,14,22H,12-13H2,1-5H3,(H,23,24)
InChIKeyWPXNFUOXEFFNFW-UHFFFAOYSA-N
XLogP4.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4,5-trimethoxyanilino)propanamide
CID 109037292
N-(2-tert-butylphenyl)-3-(2,5-dimethoxyanilino)propanamide
CID 109037265
3-(2-tert-butylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109037309
3-(4-acetamidoanilino)-N-(2-tert-butylphenyl)propanamide
CID 109037274
N-(2-tert-butylphenyl)-3-(3,5-dimethylanilino)propanamide
CID 109035689
3-(3-bromoanilino)-N-(2-tert-butylphenyl)propanamide
CID 109037286
N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109040606
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
3-(3,4-difluoroanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040581
3-(5-chloro-2-methoxyanilino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109039146
N-(3-acetylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109040586
3-(3-chloro-4-methoxyanilino)-N-(2-ethylphenyl)propanamide
CID 109036116

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The IUPAC name of N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide (CID 109037267) is N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The canonical SMILES for N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide is COc1ccc(NCCC(=O)Nc2ccccc2C(C)(C)C)cc1OC.
What is the InChIKey of N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The InChIKey is WPXNFUOXEFFNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-21(2,3)16-8-6-7-9-17(16)23-20(24)12-13-22-15-10-11-18(25-4)19(14-15)26-5/h6-11,14,22H,12-13H2,1-5H3,(H,23,24).
What are the key properties of N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide has a molecular weight of 356.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 109037267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).