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

C23H32N2O4 — CID 67644254

IUPACN-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESCOc1cccc2c1OCC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C23H32N2O4/c1-27-19-3-2-4-20-21(19)28-14-18(29-20)13-24-5-6-25-22(26)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-4,15-18,24H,5-14H2,1H3,(H,25,26)
InChIKeyCTSCHGYXHWZYBW-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.76
Rot. Bonds7

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

N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 67644254) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
PubChem CID67644254
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESCOc1cccc2c1OCC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C23H32N2O4/c1-27-19-3-2-4-20-21(19)28-14-18(29-20)13-24-5-6-25-22(26)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-4,15-18,24H,5-14H2,1H3,(H,25,26)
InChIKeyCTSCHGYXHWZYBW-UHFFFAOYSA-N
XLogP2.76
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 15293104
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
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 55357618
N-[2-[(7-methoxy-1-benzofuran-2-yl)methyl-methylamino]ethyl]adamantane-1-carboxamide
CID 54533758
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 19079015
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]adamantane-1-carboxamide
CID 108575099

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide (CID 67644254) is N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide is COc1cccc2c1OCC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)O2.
What is the InChIKey of N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is CTSCHGYXHWZYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-27-19-3-2-4-20-21(19)28-14-18(29-20)13-24-5-6-25-22(26)23-10-15-7-16(11-23)9-17(8-15)12-23/h2-4,15-18,24H,5-14H2,1H3,(H,25,26).
What are the key properties of N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 67644254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).