2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

C19H24ClN3O6 — CID 55585212

IUPAC2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H24ClN3O6/c1-12(2)16(18(25)22-7-5-19(6-8-22)28-9-10-29-19)21-17(24)14-4-3-13(23(26)27)11-15(14)20/h3-4,11-12,16H,5-10H2,1-2H3,(H,21,24)
InChIKeyJSSAYNSTSZVTKA-UHFFFAOYSA-N
MW425.87 g/mol
LogP2.37
Rot. Bonds5

About 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide

2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 55585212) has the molecular formula C19H24ClN3O6 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID55585212
Molecular FormulaC19H24ClN3O6
Molecular Weight425.87 g/mol
Exact Mass425.14
IUPAC Name2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H24ClN3O6/c1-12(2)16(18(25)22-7-5-19(6-8-22)28-9-10-29-19)21-17(24)14-4-3-13(23(26)27)11-15(14)20/h3-4,11-12,16H,5-10H2,1-2H3,(H,21,24)
InChIKeyJSSAYNSTSZVTKA-UHFFFAOYSA-N
XLogP2.37
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

1-[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]-N-phenylpiperidine-4-carboxamide
CID 47009685
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
CID 30902267
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 55585212) is 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is JSSAYNSTSZVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O6/c1-12(2)16(18(25)22-7-5-19(6-8-22)28-9-10-29-19)21-17(24)14-4-3-13(23(26)27)11-15(14)20/h3-4,11-12,16H,5-10H2,1-2H3,(H,21,24).
What are the key properties of 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 425.87 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 55585212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).