4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide

C28H28N2O3 — CID 51851467

IUPAC4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2cccc(-n3cccc3)c2)cc1COc1cccc(C)c1
InChIInChI=1S/C28H28N2O3/c1-20-8-6-11-26(16-20)33-19-24-17-23(12-13-27(24)32-3)28(31)29-21(2)22-9-7-10-25(18-22)30-14-4-5-15-30/h4-18,21H,19H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyQMFJAXNDUBBJIG-NRFANRHFSA-N
MW440.54 g/mol
LogP5.86
Rot. Bonds8

About 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide

4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide (PubChem CID 51851467) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
PubChem CID51851467
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2cccc(-n3cccc3)c2)cc1COc1cccc(C)c1
InChIInChI=1S/C28H28N2O3/c1-20-8-6-11-26(16-20)33-19-24-17-23(12-13-27(24)32-3)28(31)29-21(2)22-9-7-10-25(18-22)30-14-4-5-15-30/h4-18,21H,19H2,1-3H3,(H,29,31)/t21-/m0/s1
InChIKeyQMFJAXNDUBBJIG-NRFANRHFSA-N
XLogP5.86
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-[(4-methylphenoxy)methyl]-N-(1-phenylethyl)benzamide
CID 133150012
3-[(3,5-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 133178007
4-ethoxy-3-[(3-methylphenoxy)methyl]-N-pentan-2-ylbenzamide
CID 133179083
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(naphthalen-2-yloxymethyl)benzamide
CID 133178380
3-[(3-methylphenyl)methoxy]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709577
3-[(4-nitrophenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]benzamide
CID 4865410
4-methoxy-3-(phenoxymethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 133149991
1-[(3,5-dimethylphenoxy)methyl]-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19276292
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 19445132
3-[(3,4-dimethylphenoxy)methyl]-4-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 133178361
1-(phenoxymethyl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19271197
N-[1-(4-chlorophenyl)ethyl]-4-methoxy-3-(methoxymethyl)benzamide
CID 133179095

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide (CID 51851467) is 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide is COc1ccc(C(=O)N[C@@H](C)c2cccc(-n3cccc3)c2)cc1COc1cccc(C)c1.
What is the InChIKey of 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
The InChIKey is QMFJAXNDUBBJIG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-20-8-6-11-26(16-20)33-19-24-17-23(12-13-27(24)32-3)28(31)29-21(2)22-9-7-10-25(18-22)30-14-4-5-15-30/h4-18,21H,19H2,1-3H3,(H,29,31)/t21-/m0/s1.
What are the key properties of 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide?
4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide has a molecular weight of 440.54 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methylphenoxy)methyl]-N-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 51851467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).