N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide

C21H27NO3 — CID 4146220

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)Nc1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C21H27NO3/c1-19-8-14-9-20(2,11-19)13-21(10-14,12-19)18(23)22-15-3-4-16-17(7-15)25-6-5-24-16/h3-4,7,14H,5-6,8-13H2,1-2H3,(H,22,23)
InChIKeyCYNDAYHXAMVWJZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.39
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide (PubChem CID 4146220) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
PubChem CID4146220
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)Nc1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C21H27NO3/c1-19-8-14-9-20(2,11-19)13-21(10-14,12-19)18(23)22-15-3-4-16-17(7-15)25-6-5-24-16/h3-4,7,14H,5-6,8-13H2,1-2H3,(H,22,23)
InChIKeyCYNDAYHXAMVWJZ-UHFFFAOYSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(3-acetamidophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 17168267
3,5-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)adamantane-1-carboxamide
CID 112791210
3,5-dimethyl-N-(1,2-oxazol-3-yl)adamantane-1-carboxamide
CID 6469518
1-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxamide
CID 80588839
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110639695
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-N-(4-cyanophenyl)-1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983715
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
(3R,5S)-N-(2,5-dichlorophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 2130210

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide (CID 4146220) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)Nc1ccc4c(c1)OCCO4)(C3)C2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is CYNDAYHXAMVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-19-8-14-9-20(2,11-19)13-21(10-14,12-19)18(23)22-15-3-4-16-17(7-15)25-6-5-24-16/h3-4,7,14H,5-6,8-13H2,1-2H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 4146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).