N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C25H34N2O4 — CID 7611527

IUPACN-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2cc(C(C)(C)C)ccc2OC)C(C)C)cc1
InChIInChI=1S/C25H34N2O4/c1-8-31-19-12-9-17(10-13-19)23(28)27-22(16(2)3)24(29)26-20-15-18(25(4,5)6)11-14-21(20)30-7/h9-16,22H,8H2,1-7H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyFANLJNXGJNYIBR-QFIPXVFZSA-N
MW426.56 g/mol
LogP4.78
Rot. Bonds8

About N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 7611527) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID7611527
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)Nc2cc(C(C)(C)C)ccc2OC)C(C)C)cc1
InChIInChI=1S/C25H34N2O4/c1-8-31-19-12-9-17(10-13-19)23(28)27-22(16(2)3)24(29)26-20-15-18(25(4,5)6)11-14-21(20)30-7/h9-16,22H,8H2,1-7H3,(H,26,29)(H,27,28)/t22-/m0/s1
InChIKeyFANLJNXGJNYIBR-QFIPXVFZSA-N
XLogP4.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4798253
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 7611534
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55929661
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 78630333
4-tert-butyl-N-[(2S)-1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 8926946
N-[1-(2-butoxy-5-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55675298
N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927431
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 7611527) is N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)Nc2cc(C(C)(C)C)ccc2OC)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is FANLJNXGJNYIBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-8-31-19-12-9-17(10-13-19)23(28)27-22(16(2)3)24(29)26-20-15-18(25(4,5)6)11-14-21(20)30-7/h9-16,22H,8H2,1-7H3,(H,26,29)(H,27,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 426.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-tert-butyl-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 7611527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).