4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide

C28H36N4O3 — CID 58199081

IUPAC4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN(C(=O)N1CCN(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O3/c1-29(23-6-3-2-4-7-23)27(33)32-18-16-31(17-19-32)25-10-11-26-22(20-25)21-34-28(35-26)12-14-30(15-13-28)24-8-5-9-24/h2-4,6-7,10-11,20,24H,5,8-9,12-19,21H2,1H3
InChIKeyAVJSYQNPCHYBBA-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.32
Rot. Bonds3

About 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide

4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 58199081) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide
PubChem CID58199081
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide
SMILESCN(C(=O)N1CCN(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O3/c1-29(23-6-3-2-4-7-23)27(33)32-18-16-31(17-19-32)25-10-11-26-22(20-25)21-34-28(35-26)12-14-30(15-13-28)24-8-5-9-24/h2-4,6-7,10-11,20,24H,5,8-9,12-19,21H2,1H3
InChIKeyAVJSYQNPCHYBBA-UHFFFAOYSA-N
XLogP4.32
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate
CID 58198885
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)amino]-N-methylbenzamide
CID 58199006
[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 58199309
(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-7-yl)-pyrrolidin-1-ylmethanone
CID 58199416
1'-cyclobutyl-6-(2-methylpyrazol-3-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199188
1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
CID 58199235
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
CID 58198978
3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-dimethylquinazolin-4-one
CID 58199384
N-methyl-N,4-diphenylpiperazine-1-carboxamide
CID 890140
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)amino]phenyl]-morpholin-4-ylmethanone
CID 58199424

Frequently Asked Questions

What is the IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide (CID 58199081) is 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide is CN(C(=O)N1CCN(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1)c1ccccc1.
What is the InChIKey of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide?
The InChIKey is AVJSYQNPCHYBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-29(23-6-3-2-4-7-23)27(33)32-18-16-31(17-19-32)25-10-11-26-22(20-25)21-34-28(35-26)12-14-30(15-13-28)24-8-5-9-24/h2-4,6-7,10-11,20,24H,5,8-9,12-19,21H2,1H3.
What are the key properties of 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide?
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-N-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 58199081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).