4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide

C21H26N2O3 — CID 2462591

IUPAC4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)19(21(25)22-13-16-7-5-15(3)6-8-16)23-20(24)17-9-11-18(26-4)12-10-17/h5-12,14,19H,13H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyZJYVEXYXRKOHSI-IBGZPJMESA-N
MW354.45 g/mol
LogP3.07
Rot. Bonds7

About 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide

4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 2462591) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
PubChem CID2462591
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)cc1
InChIInChI=1S/C21H26N2O3/c1-14(2)19(21(25)22-13-16-7-5-15(3)6-8-16)23-20(24)17-9-11-18(26-4)12-10-17/h5-12,14,19H,13H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyZJYVEXYXRKOHSI-IBGZPJMESA-N
XLogP3.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide (CID 2462591) is 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide is COc1ccc(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is ZJYVEXYXRKOHSI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)19(21(25)22-13-16-7-5-15(3)6-8-16)23-20(24)17-9-11-18(26-4)12-10-17/h5-12,14,19H,13H2,1-4H3,(H,22,25)(H,23,24)/t19-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide?
4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 354.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2462591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).