N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide

C22H30N2O4 — CID 15293104

IUPACN-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCC1COc2c(O)cccc2O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O4/c25-18-2-1-3-19-20(18)27-13-17(28-19)12-23-4-5-24-21(26)22-9-14-6-15(10-22)8-16(7-14)11-22/h1-3,14-17,23,25H,4-13H2,(H,24,26)
InChIKeyAMGXODXJGNNFJN-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.45
Rot. Bonds6

About N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide

N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 15293104) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
PubChem CID15293104
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCC1COc2c(O)cccc2O1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30N2O4/c25-18-2-1-3-19-20(18)27-13-17(28-19)12-23-4-5-24-21(26)22-9-14-6-15(10-22)8-16(7-14)11-22/h1-3,14-17,23,25H,4-13H2,(H,24,26)
InChIKeyAMGXODXJGNNFJN-UHFFFAOYSA-N
XLogP2.45
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 67644254
N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride
CID 67644109
N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 67649744
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide
CID 67644987
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 51166811
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
2-[[3-(3-aminophenoxy)propylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 19891053
(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98389843
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
N-[2-[(7-fluoro-1-benzofuran-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 54096773

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide (CID 15293104) is N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide is O=C(NCCNCC1COc2c(O)cccc2O1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is AMGXODXJGNNFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-18-2-1-3-19-20(18)27-13-17(28-19)12-23-4-5-24-21(26)22-9-14-6-15(10-22)8-16(7-14)11-22/h1-3,14-17,23,25H,4-13H2,(H,24,26).
What are the key properties of N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 15293104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).