2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide

C25H29N3O4 — CID 170178870

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(OC3CCC3)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H29N3O4/c1-17-5-7-20(22(15-17)27-13-11-25(9-10-25)12-14-27)24(29)26-18-6-8-21(28(30)31)23(16-18)32-19-3-2-4-19/h5-8,15-16,19H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyLWTNXOAFBLQHOZ-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.47
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide (PubChem CID 170178870) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide
PubChem CID170178870
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(OC3CCC3)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H29N3O4/c1-17-5-7-20(22(15-17)27-13-11-25(9-10-25)12-14-27)24(29)26-18-6-8-21(28(30)31)23(16-18)32-19-3-2-4-19/h5-8,15-16,19H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyLWTNXOAFBLQHOZ-UHFFFAOYSA-N
XLogP5.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide
CID 170178873
CID 155780788
CID 155780788
N-(4-methoxy-3-nitrophenyl)-2,4-dimethylbenzamide
CID 953258
4-(5-methyl-2-nitrophenoxy)piperidine
CID 20735388
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
[(3S)-3-(5-methyl-2-nitrophenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174680638
1-(5-methyl-2-nitrophenyl)piperidin-4-amine
CID 71063718
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-5-methoxy-2-pyridinyl]-4-methylbenzamide
CID 170178945
2-fluoro-5-methyl-N-(3-methyl-4-nitrophenyl)benzamide
CID 62512688
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689148

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide (CID 170178870) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(OC3CCC3)c2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide?
The InChIKey is LWTNXOAFBLQHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-17-5-7-20(22(15-17)27-13-11-25(9-10-25)12-14-27)24(29)26-18-6-8-21(28(30)31)23(16-18)32-19-3-2-4-19/h5-8,15-16,19H,2-4,9-14H2,1H3,(H,26,29).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide has a molecular weight of 435.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclobutyloxy-4-nitrophenyl)-4-methylbenzamide is sourced from PubChem (CID 170178870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).