3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide

C23H25N3O6 — CID 55521727

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6/c27-22(24-18-2-4-19(5-3-18)26(29)30)9-12-25-10-7-16(8-11-25)23(28)17-1-6-20-21(15-17)32-14-13-31-20/h1-6,15-16H,7-14H2,(H,24,27)
InChIKeyQLVYPWTVCYZPCW-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.29
Rot. Bonds7

About 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide

3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 55521727) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID55521727
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESO=C(CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H25N3O6/c27-22(24-18-2-4-19(5-3-18)26(29)30)9-12-25-10-7-16(8-11-25)23(28)17-1-6-20-21(15-17)32-14-13-31-20/h1-6,15-16H,7-14H2,(H,24,27)
InChIKeyQLVYPWTVCYZPCW-UHFFFAOYSA-N
XLogP3.29
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanamide
CID 33215602
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 26044080
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
CID 43065643
3-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-5-nitro-1,3-benzoxazol-2-one
CID 47023121
N-(5-bromo-2-pyridinyl)-1-[3-(4-nitroanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 55922044
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
CID 46685685
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-prop-2-enylacetamide
CID 3682627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
N-(2,6-dichlorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]acetamide
CID 26043935
N-(4-acetylphenyl)-3-(4-benzoylpiperidin-1-yl)propanamide
CID 33215029
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide (CID 55521727) is 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide is O=C(CCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is QLVYPWTVCYZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c27-22(24-18-2-4-19(5-3-18)26(29)30)9-12-25-10-7-16(8-11-25)23(28)17-1-6-20-21(15-17)32-14-13-31-20/h1-6,15-16H,7-14H2,(H,24,27).
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide?
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 439.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 55521727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).