3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate

C106H103N11O17 — CID 159910399

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate
SMILESCC(Oc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)O)cc1.COC(=O)c1ccc(C(C)Oc2ccc(C#N)cc2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccc(C#N)cc3)cc2)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(C#N)c3)cc2)c(=O)[nH]1.N#Cc1ccc(O)cc1
InChIInChI=1S/2C24H23N3O3.C17H15NO3.C16H13NO3.C10H12O3.C8H12N2O.C7H5NO/c1-15-12-16(2)27-24(29)22(15)14-26-23(28)20-8-6-19(7-9-20)17(3)30-21-10-4-18(13-25)5-11-21;1-15-11-16(2)27-24(29)22(15)14-26-23(28)20-9-7-19(8-10-20)17(3)30-21-6-4-5-18(12-21)13-25;1-12(21-16-9-3-13(11-18)4-10-16)14-5-7-15(8-6-14)17(19)20-2;1-11(13-4-6-14(7-5-13)16(18)19)20-15-8-2-12(10-17)3-9-15;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-5-3-6(2)10-8(11)7(5)4-9;8-5-6-1-3-7(9)4-2-6/h2*4-12,17H,14H2,1-3H3,(H,26,28)(H,27,29);3-10,12H,1-2H3;2-9,11H,1H3,(H,18,19);3-7,11H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-4,9H
InChIKeyNXCONDLAXKOQBF-UHFFFAOYSA-N
MW1803.05 g/mol
LogP17.99
Rot. Bonds23

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate (PubChem CID 159910399) has the molecular formula C106H103N11O17 and a molecular weight of 1803.05 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate
PubChem CID159910399
Molecular FormulaC106H103N11O17
Molecular Weight1803.05 g/mol
Exact Mass1801.75
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate
SMILESCC(Oc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)O)cc1.COC(=O)c1ccc(C(C)Oc2ccc(C#N)cc2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccc(C#N)cc3)cc2)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(C#N)c3)cc2)c(=O)[nH]1.N#Cc1ccc(O)cc1
InChIInChI=1S/2C24H23N3O3.C17H15NO3.C16H13NO3.C10H12O3.C8H12N2O.C7H5NO/c1-15-12-16(2)27-24(29)22(15)14-26-23(28)20-8-6-19(7-9-20)17(3)30-21-10-4-18(13-25)5-11-21;1-15-11-16(2)27-24(29)22(15)14-26-23(28)20-9-7-19(8-10-20)17(3)30-21-6-4-5-18(12-21)13-25;1-12(21-16-9-3-13(11-18)4-10-16)14-5-7-15(8-6-14)17(19)20-2;1-11(13-4-6-14(7-5-13)16(18)19)20-15-8-2-12(10-17)3-9-15;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-5-3-6(2)10-8(11)7(5)4-9;8-5-6-1-3-7(9)4-2-6/h2*4-12,17H,14H2,1-3H3,(H,26,28)(H,27,29);3-10,12H,1-2H3;2-9,11H,1H3,(H,18,19);3-7,11H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-4,9H
InChIKeyNXCONDLAXKOQBF-UHFFFAOYSA-N
XLogP17.99
TPSA469.03 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001803.05
LogP ≤ 517.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate (CID 159910399) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate is CC(Oc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.COC(=O)c1ccc(C(C)O)cc1.COC(=O)c1ccc(C(C)Oc2ccc(C#N)cc2)cc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3ccc(C#N)cc3)cc2)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(C#N)c3)cc2)c(=O)[nH]1.N#Cc1ccc(O)cc1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate?
The InChIKey is NXCONDLAXKOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23N3O3.C17H15NO3.C16H13NO3.C10H12O3.C8H12N2O.C7H5NO/c1-15-12-16(2)27-24(29)22(15)14-26-23(28)20-8-6-19(7-9-20)17(3)30-21-10-4-18(13-25)5-11-21;1-15-11-16(2)27-24(29)22(15)14-26-23(28)20-9-7-19(8-10-20)17(3)30-21-6-4-5-18(12-21)13-25;1-12(21-16-9-3-13(11-18)4-10-16)14-5-7-15(8-6-14)17(19)20-2;1-11(13-4-6-14(7-5-13)16(18)19)20-15-8-2-12(10-17)3-9-15;1-7(11)8-3-5-9(6-4-8)10(12)13-2;1-5-3-6(2)10-8(11)7(5)4-9;8-5-6-1-3-7(9)4-2-6/h2*4-12,17H,14H2,1-3H3,(H,26,28)(H,27,29);3-10,12H,1-2H3;2-9,11H,1H3,(H,18,19);3-7,11H,1-2H3;3H,4,9H2,1-2H3,(H,10,11);1-4,9H.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate has a molecular weight of 1803.05 g/mol, XLogP of 17.99, 23 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4-[1-(4-cyanophenoxy)ethyl]benzoic acid;4-[1-(3-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-[1-(4-cyanophenoxy)ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]benzamide;4-hydroxybenzonitrile;methyl 4-[1-(4-cyanophenoxy)ethyl]benzoate;methyl 4-(1-hydroxyethyl)benzoate is sourced from PubChem (CID 159910399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).