4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide

C15H19N3O5 — CID 97259594

IUPAC4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N[C@@H]2CCC3(C2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-16-14(19)10-2-3-12(13(8-10)18(20)21)17-11-4-5-15(9-11)22-6-7-23-15/h2-3,8,11,17H,4-7,9H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyGRTGXVKSYUOJRY-LLVKDONJSA-N
MW321.33 g/mol
LogP1.66
Rot. Bonds4

About 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide

4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide (PubChem CID 97259594) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
PubChem CID97259594
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(N[C@@H]2CCC3(C2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-16-14(19)10-2-3-12(13(8-10)18(20)21)17-11-4-5-15(9-11)22-6-7-23-15/h2-3,8,11,17H,4-7,9H2,1H3,(H,16,19)/t11-/m1/s1
InChIKeyGRTGXVKSYUOJRY-LLVKDONJSA-N
XLogP1.66
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
N-methyl-4-[(2-methylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 106995963
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43685316
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
4-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
1-[3-nitro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl]ethanone
CID 18144595
4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
CID 166243705
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-[1-(ethylcarbamoyl)cyclohexyl]-3-nitrobenzamide
CID 55968048

Frequently Asked Questions

What is the IUPAC name of 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide (CID 97259594) is 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(N[C@@H]2CCC3(C2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide?
The InChIKey is GRTGXVKSYUOJRY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-16-14(19)10-2-3-12(13(8-10)18(20)21)17-11-4-5-15(9-11)22-6-7-23-15/h2-3,8,11,17H,4-7,9H2,1H3,(H,16,19)/t11-/m1/s1.
What are the key properties of 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide?
4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide has a molecular weight of 321.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R)-1,4-dioxaspiro[4.4]nonan-8-yl]amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 97259594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).