4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide

C19H20N6O5 — CID 100574103

IUPAC4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ccc([N+](=O)[O-])cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H20N6O5/c20-19(22-17-6-5-13(11-21-17)25(27)28)24-9-7-23(8-10-24)18(26)16-12-29-14-3-1-2-4-15(14)30-16/h1-6,11,16H,7-10,12H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyCSMAZLGRQNHWAK-INIZCTEOSA-N
MW412.41 g/mol
LogP0.92
Rot. Bonds3

About 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide

4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide (PubChem CID 100574103) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
PubChem CID100574103
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1ccc([N+](=O)[O-])cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C19H20N6O5/c20-19(22-17-6-5-13(11-21-17)25(27)28)24-9-7-23(8-10-24)18(26)16-12-29-14-3-1-2-4-15(14)30-16/h1-6,11,16H,7-10,12H2,(H2,20,21,22)/t16-/m0/s1
InChIKeyCSMAZLGRQNHWAK-INIZCTEOSA-N
XLogP0.92
TPSA136.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
N'-(5-nitro-2-pyridinyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 100573733
4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The IUPAC name of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide (CID 100574103) is 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide.
What is the SMILES notation for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The canonical SMILES for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide is N/C(=N\c1ccc([N+](=O)[O-])cn1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide?
The InChIKey is CSMAZLGRQNHWAK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N6O5/c20-19(22-17-6-5-13(11-21-17)25(27)28)24-9-7-23(8-10-24)18(26)16-12-29-14-3-1-2-4-15(14)30-16/h1-6,11,16H,7-10,12H2,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide?
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide has a molecular weight of 412.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide is sourced from PubChem (CID 100574103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).