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

C24H25N3O4 — CID 164621488

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O4/c1-16-19(18-6-8-22-23(13-18)31-12-11-30-22)3-2-4-20(16)27-24(29)21-7-5-17(15-26-21)14-25-9-10-28/h2-8,13,15,25,28H,9-12,14H2,1H3,(H,27,29)
InChIKeyVPQMIOULPXQYAR-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.16
Rot. Bonds7

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

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 164621488) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
PubChem CID164621488
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O4/c1-16-19(18-6-8-22-23(13-18)31-12-11-30-22)3-2-4-20(16)27-24(29)21-7-5-17(15-26-21)14-25-9-10-28/h2-8,13,15,25,28H,9-12,14H2,1H3,(H,27,29)
InChIKeyVPQMIOULPXQYAR-UHFFFAOYSA-N
XLogP3.16
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.16
H-Bond Donors ≤ 53
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]pyridine-2-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 164621488) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
The InChIKey is VPQMIOULPXQYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-19(18-6-8-22-23(13-18)31-12-11-30-22)3-2-4-20(16)27-24(29)21-7-5-17(15-26-21)14-25-9-10-28/h2-8,13,15,25,28H,9-12,14H2,1H3,(H,27,29).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 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]pyridine-2-carboxamide is sourced from PubChem (CID 164621488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).