2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid

C45H44N4O5 — CID 123821897

IUPAC2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESCCOc1ccccc1-c1ccc(CC(=O)NCc2cccc(C)c2)cn1.Cc1cccc(CNC(=O)Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)c1
InChIInChI=1S/C23H24N2O2.C22H20N2O3/c1-3-27-22-10-5-4-9-20(22)21-12-11-19(15-24-21)14-23(26)25-16-18-8-6-7-17(2)13-18;1-15-3-2-4-16(11-15)14-24-21(25)12-17-5-10-20(23-13-17)18-6-8-19(9-7-18)22(26)27/h4-13,15H,3,14,16H2,1-2H3,(H,25,26);2-11,13H,12,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyMLSNDUNNVNSCHM-UHFFFAOYSA-N
MW720.87 g/mol
LogP7.93
Rot. Bonds13

About 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid

2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid (PubChem CID 123821897) has the molecular formula C45H44N4O5 and a molecular weight of 720.87 g/mol. Its IUPAC name is 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
PubChem CID123821897
Molecular FormulaC45H44N4O5
Molecular Weight720.87 g/mol
Exact Mass720.33
IUPAC Name2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid
SMILESCCOc1ccccc1-c1ccc(CC(=O)NCc2cccc(C)c2)cn1.Cc1cccc(CNC(=O)Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)c1
InChIInChI=1S/C23H24N2O2.C22H20N2O3/c1-3-27-22-10-5-4-9-20(22)21-12-11-19(15-24-21)14-23(26)25-16-18-8-6-7-17(2)13-18;1-15-3-2-4-16(11-15)14-24-21(25)12-17-5-10-20(23-13-17)18-6-8-19(9-7-18)22(26)27/h4-13,15H,3,14,16H2,1-2H3,(H,25,26);2-11,13H,12,14H2,1H3,(H,24,25)(H,26,27)
InChIKeyMLSNDUNNVNSCHM-UHFFFAOYSA-N
XLogP7.93
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(4-Hydroxy-2-oxo-2H-1-benzopyran-3-yl)propyl]-N-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]benzamide
CID 54689036
4-(5-{[(4-Amino-5-cyano-6-ethoxypyridin-2-yl)formamido]methyl}pyridin-2-yl)benzoic acid
CID 11846287
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560794
Hydroxyethylamine-based inhibitor 16d
CID 6539270
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
Hydroxyethylamine-based inhibitor 17d
CID 6539271
Hydroxylethylamine scaffold 93
CID 6539337

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid (CID 123821897) is 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid is CCOc1ccccc1-c1ccc(CC(=O)NCc2cccc(C)c2)cn1.Cc1cccc(CNC(=O)Cc2ccc(-c3ccc(C(=O)O)cc3)nc2)c1.
What is the InChIKey of 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
The InChIKey is MLSNDUNNVNSCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C22H20N2O3/c1-3-27-22-10-5-4-9-20(22)21-12-11-19(15-24-21)14-23(26)25-16-18-8-6-7-17(2)13-18;1-15-3-2-4-16(11-15)14-24-21(25)12-17-5-10-20(23-13-17)18-6-8-19(9-7-18)22(26)27/h4-13,15H,3,14,16H2,1-2H3,(H,25,26);2-11,13H,12,14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid?
2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid has a molecular weight of 720.87 g/mol, XLogP of 7.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethoxyphenyl)-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide;4-[5-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 123821897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).