N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide

C22H28N2O4 — CID 45029684

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O4/c1-14(24-17-11-16(22(2,3)4)7-9-18(17)26-5)21(25)23-12-15-6-8-19-20(10-15)28-13-27-19/h6-11,14,24H,12-13H2,1-5H3,(H,23,25)
InChIKeyOOFWFASAONODPO-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.84
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide (PubChem CID 45029684) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
PubChem CID45029684
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O4/c1-14(24-17-11-16(22(2,3)4)7-9-18(17)26-5)21(25)23-12-15-6-8-19-20(10-15)28-13-27-19/h6-11,14,24H,12-13H2,1-5H3,(H,23,25)
InChIKeyOOFWFASAONODPO-UHFFFAOYSA-N
XLogP3.84
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 8008872
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanamide
CID 6493576
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667251
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
(2R)-2-(5-tert-butyl-2-methoxyanilino)-N,N-dimethylpropanamide
CID 9044303
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide (CID 45029684) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide is COc1ccc(C(C)(C)C)cc1NC(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide?
The InChIKey is OOFWFASAONODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14(24-17-11-16(22(2,3)4)7-9-18(17)26-5)21(25)23-12-15-6-8-19-20(10-15)28-13-27-19/h6-11,14,24H,12-13H2,1-5H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide has a molecular weight of 384.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide is sourced from PubChem (CID 45029684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).