N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide

C25H27N3O4 — CID 164621104

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1N(C)C(=O)c1ccc(CNCCO)cn1
InChIInChI=1S/C25H27N3O4/c1-17-20(19-7-9-23-24(14-19)32-13-12-31-23)4-3-5-22(17)28(2)25(30)21-8-6-18(16-27-21)15-26-10-11-29/h3-9,14,16,26,29H,10-13,15H2,1-2H3
InChIKeyRLYUDFJFEUOQJX-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.19
Rot. Bonds7

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide (PubChem CID 164621104) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide
PubChem CID164621104
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1N(C)C(=O)c1ccc(CNCCO)cn1
InChIInChI=1S/C25H27N3O4/c1-17-20(19-7-9-23-24(14-19)32-13-12-31-23)4-3-5-22(17)28(2)25(30)21-8-6-18(16-27-21)15-26-10-11-29/h3-9,14,16,26,29H,10-13,15H2,1-2H3
InChIKeyRLYUDFJFEUOQJX-UHFFFAOYSA-N
XLogP3.19
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide (CID 164621104) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide is Cc1c(-c2ccc3c(c2)OCCO3)cccc1N(C)C(=O)c1ccc(CNCCO)cn1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is RLYUDFJFEUOQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-20(19-7-9-23-24(14-19)32-13-12-31-23)4-3-5-22(17)28(2)25(30)21-8-6-18(16-27-21)15-26-10-11-29/h3-9,14,16,26,29H,10-13,15H2,1-2H3.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164621104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).