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

C24H32N2O4 — CID 67649744

IUPACN-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESCC(=O)c1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2
InChIInChI=1S/C24H32N2O4/c1-15(27)20-3-2-4-21-22(20)30-19(14-29-21)13-25-5-6-26-23(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h2-4,16-19,25H,5-14H2,1H3,(H,26,28)
InChIKeyMTCGHRGSQRWDKO-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.95
Rot. Bonds7

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

N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 67649744) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
PubChem CID67649744
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC NameN-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide
SMILESCC(=O)c1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2
InChIInChI=1S/C24H32N2O4/c1-15(27)20-3-2-4-21-22(20)30-19(14-29-21)13-25-5-6-26-23(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h2-4,16-19,25H,5-14H2,1H3,(H,26,28)
InChIKeyMTCGHRGSQRWDKO-UHFFFAOYSA-N
XLogP2.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.95
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-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride
CID 67644109
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-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propyl]amino]ethyl]adamantane-1-carboxamide
CID 67644987
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
(5S,7R)-3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]adamantane-1-carboxamide
CID 7758617
(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
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide (CID 67649744) is N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide is CC(=O)c1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2.
What is the InChIKey of N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is MTCGHRGSQRWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15(27)20-3-2-4-21-22(20)30-19(14-29-21)13-25-5-6-26-23(28)24-10-16-7-17(11-24)9-18(8-16)12-24/h2-4,16-19,25H,5-14H2,1H3,(H,26,28).
What are the key properties of N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-acetyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 67649744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).