2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide

C24H24ClN3O3 — CID 143841903

IUPAC2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide
SMILESN#CNC(=O)c1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1Cl
InChIInChI=1S/C24H24ClN3O3/c25-21-13-17(4-6-20(21)23(29)27-15-26)16-5-7-22-18(12-16)14-30-24(31-22)8-10-28(11-9-24)19-2-1-3-19/h4-7,12-13,19H,1-3,8-11,14H2,(H,27,29)
InChIKeyCYZVGOBTWHOHOO-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.47
Rot. Bonds3

About 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide

2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide (PubChem CID 143841903) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide
PubChem CID143841903
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide
SMILESN#CNC(=O)c1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1Cl
InChIInChI=1S/C24H24ClN3O3/c25-21-13-17(4-6-20(21)23(29)27-15-26)16-5-7-22-18(12-16)14-30-24(31-22)8-10-28(11-9-24)19-2-1-3-19/h4-7,12-13,19H,1-3,8-11,14H2,(H,27,29)
InChIKeyCYZVGOBTWHOHOO-UHFFFAOYSA-N
XLogP4.47
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylbenzamide
CID 58199503
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N,3-dimethylbenzamide
CID 58199254
1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
CID 58199235
1'-cyclobutyl-6-nitrospiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199306
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 58199130
4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]-N-methylbenzamide
CID 58199006
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-methyl-N-(oxan-4-yl)benzamide
CID 58199138
1'-cyclobutyl-6-(2-methylpyrazol-3-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199188
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
CID 58198978
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 58198928
5-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-6-methyl-1H-pyridin-2-one
CID 58199325
(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol
CID 58199093

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide?
The IUPAC name of 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide (CID 143841903) is 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide.
What is the SMILES notation for 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide?
The canonical SMILES for 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide is N#CNC(=O)c1ccc(-c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)cc1Cl.
What is the InChIKey of 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide?
The InChIKey is CYZVGOBTWHOHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c25-21-13-17(4-6-20(21)23(29)27-15-26)16-5-7-22-18(12-16)14-30-24(31-22)8-10-28(11-9-24)19-2-1-3-19/h4-7,12-13,19H,1-3,8-11,14H2,(H,27,29).
What are the key properties of 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide?
2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide has a molecular weight of 437.93 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyano-4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)benzamide is sourced from PubChem (CID 143841903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).