2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone

C55H51N9O11 — CID 158640840

IUPAC2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccn2)cc1OC.COc1ccc(C(C)=O)cc1OC.Nc1cc(-c2nc3ccccc3o2)ccn1.Nc1cc(C(=O)O)ccn1.Nc1ccccc1O
InChIInChI=1S/C21H17N3O4.C12H9N3O.C10H12O3.C6H6N2O2.C6H7NO/c1-26-17-8-7-13(11-18(17)27-2)20(25)24-19-12-14(9-10-22-19)21-23-15-5-3-4-6-16(15)28-21;13-11-7-8(5-6-14-11)12-15-9-3-1-2-4-10(9)16-12;1-7(11)8-4-5-9(12-2)10(6-8)13-3;7-5-3-4(6(9)10)1-2-8-5;7-5-3-1-2-4-6(5)8/h3-12H,1-2H3,(H,22,24,25);1-7H,(H2,13,14);4-6H,1-3H3;1-3H,(H2,7,8)(H,9,10);1-4,8H,7H2
InChIKeyIAIZGNPYTSVQGJ-UHFFFAOYSA-N
MW1014.06 g/mol
LogP9.87
Rot. Bonds10

About 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone

2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 158640840) has the molecular formula C55H51N9O11 and a molecular weight of 1014.06 g/mol. Its IUPAC name is 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone
PubChem CID158640840
Molecular FormulaC55H51N9O11
Molecular Weight1014.06 g/mol
Exact Mass1013.37
IUPAC Name2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccn2)cc1OC.COc1ccc(C(C)=O)cc1OC.Nc1cc(-c2nc3ccccc3o2)ccn1.Nc1cc(C(=O)O)ccn1.Nc1ccccc1O
InChIInChI=1S/C21H17N3O4.C12H9N3O.C10H12O3.C6H6N2O2.C6H7NO/c1-26-17-8-7-13(11-18(17)27-2)20(25)24-19-12-14(9-10-22-19)21-23-15-5-3-4-6-16(15)28-21;13-11-7-8(5-6-14-11)12-15-9-3-1-2-4-10(9)16-12;1-7(11)8-4-5-9(12-2)10(6-8)13-3;7-5-3-4(6(9)10)1-2-8-5;7-5-3-1-2-4-6(5)8/h3-12H,1-2H3,(H,22,24,25);1-7H,(H2,13,14);4-6H,1-3H3;1-3H,(H2,7,8)(H,9,10);1-4,8H,7H2
InChIKeyIAIZGNPYTSVQGJ-UHFFFAOYSA-N
XLogP9.87
TPSA309.41 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001014.06
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone (CID 158640840) is 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccn2)cc1OC.COc1ccc(C(C)=O)cc1OC.Nc1cc(-c2nc3ccccc3o2)ccn1.Nc1cc(C(=O)O)ccn1.Nc1ccccc1O.
What is the InChIKey of 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is IAIZGNPYTSVQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4.C12H9N3O.C10H12O3.C6H6N2O2.C6H7NO/c1-26-17-8-7-13(11-18(17)27-2)20(25)24-19-12-14(9-10-22-19)21-23-15-5-3-4-6-16(15)28-21;13-11-7-8(5-6-14-11)12-15-9-3-1-2-4-10(9)16-12;1-7(11)8-4-5-9(12-2)10(6-8)13-3;7-5-3-4(6(9)10)1-2-8-5;7-5-3-1-2-4-6(5)8/h3-12H,1-2H3,(H,22,24,25);1-7H,(H2,13,14);4-6H,1-3H3;1-3H,(H2,7,8)(H,9,10);1-4,8H,7H2.
What are the key properties of 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone?
2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 1014.06 g/mol, XLogP of 9.87, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminophenol;2-aminopyridine-4-carboxylic acid;4-(1,3-benzoxazol-2-yl)pyridin-2-amine;N-[4-(1,3-benzoxazol-2-yl)-2-pyridinyl]-3,4-dimethoxybenzamide;1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 158640840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).