N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide

C21H24N2O4 — CID 110633693

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
SMILESO=C(CCC(=O)c1cccnc1)NCCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O4/c24-18(17-5-3-10-22-15-17)7-9-21(25)23-11-2-1-4-16-6-8-19-20(14-16)27-13-12-26-19/h3,5-6,8,10,14-15H,1-2,4,7,9,11-13H2,(H,23,25)
InChIKeyOHEHEXVVYKXKPC-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.95
Rot. Bonds9

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide (PubChem CID 110633693) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
PubChem CID110633693
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
SMILESO=C(CCC(=O)c1cccnc1)NCCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24N2O4/c24-18(17-5-3-10-22-15-17)7-9-21(25)23-11-2-1-4-16-6-8-19-20(14-16)27-13-12-26-19/h3,5-6,8,10,14-15H,1-2,4,7,9,11-13H2,(H,23,25)
InChIKeyOHEHEXVVYKXKPC-UHFFFAOYSA-N
XLogP2.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 60583514
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
CID 110314174
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-(furan-2-yl)propanamide
CID 110312236
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110787889
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide (CID 110633693) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide is O=C(CCC(=O)c1cccnc1)NCCCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide?
The InChIKey is OHEHEXVVYKXKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-18(17-5-3-10-22-15-17)7-9-21(25)23-11-2-1-4-16-6-8-19-20(14-16)27-13-12-26-19/h3,5-6,8,10,14-15H,1-2,4,7,9,11-13H2,(H,23,25).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide has a molecular weight of 368.43 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 110633693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).