N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide

C21H27NO3 — CID 7462613

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
SMILESC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27NO3/c1-13(17-2-3-18-19(9-17)25-5-4-24-18)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,22,23)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyAJXZRCXJXZGCBL-BUBBNXEVSA-N
MW341.45 g/mol
LogP3.85
Rot. Bonds3

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide (PubChem CID 7462613) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
PubChem CID7462613
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
SMILESC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H27NO3/c1-13(17-2-3-18-19(9-17)25-5-4-24-18)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,22,23)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyAJXZRCXJXZGCBL-BUBBNXEVSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
2-(1-adamantylsulfanyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 8513505
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 119270835
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide
CID 95146297
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 97170611
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide (CID 7462613) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide is C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is AJXZRCXJXZGCBL-BUBBNXEVSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13(17-2-3-18-19(9-17)25-5-4-24-18)22-20(23)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-3,9,13-16H,4-8,10-12H2,1H3,(H,22,23)/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 7462613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).