N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H25NO3 — CID 3972874

IUPACN-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO3/c22-19(16-1-2-17-18(8-16)24-4-3-23-17)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-2,8,13-15H,3-7,9-12H2,(H,21,22)
InChIKeyMURBGRYOMZEPQL-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.40
Rot. Bonds3

About N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3972874) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3972874
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO3/c22-19(16-1-2-17-18(8-16)24-4-3-23-17)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-2,8,13-15H,3-7,9-12H2,(H,21,22)
InChIKeyMURBGRYOMZEPQL-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantylmethyl)naphthalene-2-carboxamide
CID 4284451
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-(1-adamantylmethyl)-3-iodobenzamide
CID 7921302
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
N-[[(3S)-3-methyloxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95625325
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-(1-adamantylmethyl)-4-(morpholin-4-ylmethyl)benzamide
CID 9047114
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1-adamantylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26202942
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3972874) is N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MURBGRYOMZEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c22-19(16-1-2-17-18(8-16)24-4-3-23-17)21-12-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-2,8,13-15H,3-7,9-12H2,(H,21,22).
What are the key properties of N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3972874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).