N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C21H25N3O4 — CID 138989537

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCCc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C21H25N3O4/c1-14(2)20(25)24-19-13-16(7-9-22-19)21(26)23-8-3-4-15-5-6-17-18(12-15)28-11-10-27-17/h5-7,9,12-14H,3-4,8,10-11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyLUQLOWGCDSTUHZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.81
Rot. Bonds7

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 138989537) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID138989537
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCCc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C21H25N3O4/c1-14(2)20(25)24-19-13-16(7-9-22-19)21(26)23-8-3-4-15-5-6-17-18(12-15)28-11-10-27-17/h5-7,9,12-14H,3-4,8,10-11H2,1-2H3,(H,23,26)(H,22,24,25)
InChIKeyLUQLOWGCDSTUHZ-UHFFFAOYSA-N
XLogP2.81
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109167122
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-2-pyridinyl)propanamide
CID 9453893
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
2-benzamido-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 67153857
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
CID 109173834
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylanilino)pyridine-4-carboxamide
CID 109176917
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 138989537) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NCCCc2ccc3c(c2)OCCO3)ccn1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is LUQLOWGCDSTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(2)20(25)24-19-13-16(7-9-22-19)21(26)23-8-3-4-15-5-6-17-18(12-15)28-11-10-27-17/h5-7,9,12-14H,3-4,8,10-11H2,1-2H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 138989537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).