N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide

C26H38N2O3 — CID 67644987

IUPACN-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide
SMILESCc1cccc2c1OC(CC(C)CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2
InChIInChI=1S/C26H38N2O3/c1-17(8-22-16-30-23-5-3-4-18(2)24(23)31-22)15-27-6-7-28-25(29)26-12-19-9-20(13-26)11-21(10-19)14-26/h3-5,17,19-22,27H,6-16H2,1-2H3,(H,28,29)
InChIKeySILZLNPILCUGKT-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.08
Rot. Bonds8

About N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide

N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide (PubChem CID 67644987) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide
PubChem CID67644987
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC NameN-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide
SMILESCc1cccc2c1OC(CC(C)CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2
InChIInChI=1S/C26H38N2O3/c1-17(8-22-16-30-23-5-3-4-18(2)24(23)31-22)15-27-6-7-28-25(29)26-12-19-9-20(13-26)11-21(10-19)14-26/h3-5,17,19-22,27H,6-16H2,1-2H3,(H,28,29)
InChIKeySILZLNPILCUGKT-UHFFFAOYSA-N
XLogP4.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 15293104
N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 67644254
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
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
(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl carbamate
CID 23849844
N-[3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 8620754
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 4807610
(5R,7R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98389843

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide (CID 67644987) is N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide is Cc1cccc2c1OC(CC(C)CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2.
What is the InChIKey of N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide?
The InChIKey is SILZLNPILCUGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-17(8-22-16-30-23-5-3-4-18(2)24(23)31-22)15-27-6-7-28-25(29)26-12-19-9-20(13-26)11-21(10-19)14-26/h3-5,17,19-22,27H,6-16H2,1-2H3,(H,28,29).
What are the key properties of N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide?
N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide has a molecular weight of 426.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 67644987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).