N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

C24H30N2O4 — CID 2088469

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-15(2)21(26-22(27)17-7-9-18(10-8-17)24(3,4)5)23(28)25-13-16-6-11-19-20(12-16)30-14-29-19/h6-12,15,21H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyDCFIWEHTCNTIER-NRFANRHFSA-N
MW410.51 g/mol
LogP3.78
Rot. Bonds6

About N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (PubChem CID 2088469) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
PubChem CID2088469
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O4/c1-15(2)21(26-22(27)17-7-9-18(10-8-17)24(3,4)5)23(28)25-13-16-6-11-19-20(12-16)30-14-29-19/h6-12,15,21H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyDCFIWEHTCNTIER-NRFANRHFSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-tert-butyl-2-methoxyanilino)propanamide
CID 45029684
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide (CID 2088469) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
The InChIKey is DCFIWEHTCNTIER-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15(2)21(26-22(27)17-7-9-18(10-8-17)24(3,4)5)23(28)25-13-16-6-11-19-20(12-16)30-14-29-19/h6-12,15,21H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide has a molecular weight of 410.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 2088469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).