(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

C29H36N2O6 — CID 69012974

IUPAC(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC4(C)CC4)CC2)O3)cc1
InChIInChI=1S/C29H36N2O6/c1-29(11-12-29)19-36-28(33)31-14-9-22(10-15-31)27-35-18-24-17-23(7-8-25(24)37-27)20-3-5-21(6-4-20)26(32)30-13-16-34-2/h3-8,17,22,27H,9-16,18-19H2,1-2H3,(H,30,32)
InChIKeyCVBIWPKRAUDOHE-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.61
Rot. Bonds8

About (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (PubChem CID 69012974) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
PubChem CID69012974
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC4(C)CC4)CC2)O3)cc1
InChIInChI=1S/C29H36N2O6/c1-29(11-12-29)19-36-28(33)31-14-9-22(10-15-31)27-35-18-24-17-23(7-8-25(24)37-27)20-3-5-21(6-4-20)26(32)30-13-16-34-2/h3-8,17,22,27H,9-16,18-19H2,1-2H3,(H,30,32)
InChIKeyCVBIWPKRAUDOHE-UHFFFAOYSA-N
XLogP4.61
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-[4-(ethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 69012025
4-[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]-2-methyl-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 44547026
4-[2-(1-tert-butylpiperidin-4-yl)-4H-1,3-benzodioxin-6-yl]-N-ethylbenzamide
CID 90895678
4-[2-(1-benzoylpiperidin-4-yl)-4H-1,3-benzodioxin-6-yl]-N-[2-(furan-2-yl)ethyl]benzamide
CID 69082324
4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 90932699
propan-2-yl 4-[5-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990229
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
4-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836236
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-(2-methoxyethyl)benzamide
CID 58199130
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
N-(2-methoxyethyl)-4-[[2-[4-(4-methylpiperidine-1-carbonyl)anilino]-2-oxoethyl]amino]benzamide
CID 54836112

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (CID 69012974) is (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is COCCNC(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)OCC4(C)CC4)CC2)O3)cc1.
What is the InChIKey of (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The InChIKey is CVBIWPKRAUDOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-29(11-12-29)19-36-28(33)31-14-9-22(10-15-31)27-35-18-24-17-23(7-8-25(24)37-27)20-3-5-21(6-4-20)26(32)30-13-16-34-2/h3-8,17,22,27H,9-16,18-19H2,1-2H3,(H,30,32).
What are the key properties of (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
(1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)methyl 4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69012974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).