N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide

C22H22ClN3O3 — CID 135146313

IUPACN-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
SMILESCOC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(N)c3C)c2Cl)nc1
InChIInChI=1S/C22H22ClN3O3/c1-13-15(6-4-8-17(13)24)16-7-5-9-18(20(16)23)26-21(27)19-11-10-14(12-25-19)22(28-2)29-3/h4-12,22H,24H2,1-3H3,(H,26,27)
InChIKeyIJOYVOPABBQECD-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.84
Rot. Bonds6

About N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide

N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide (PubChem CID 135146313) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
PubChem CID135146313
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide
SMILESCOC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(N)c3C)c2Cl)nc1
InChIInChI=1S/C22H22ClN3O3/c1-13-15(6-4-8-17(13)24)16-7-5-9-18(20(16)23)26-21(27)19-11-10-14(12-25-19)22(28-2)29-3/h4-12,22H,24H2,1-3H3,(H,26,27)
InChIKeyIJOYVOPABBQECD-UHFFFAOYSA-N
XLogP4.84
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide (CID 135146313) is N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide is COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(N)c3C)c2Cl)nc1.
What is the InChIKey of N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?
The InChIKey is IJOYVOPABBQECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-13-15(6-4-8-17(13)24)16-7-5-9-18(20(16)23)26-21(27)19-11-10-14(12-25-19)22(28-2)29-3/h4-12,22H,24H2,1-3H3,(H,26,27).
What are the key properties of N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide?
N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-methylphenyl)-2-chlorophenyl]-5-(dimethoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 135146313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).