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

C23H33ClN2O3 — CID 67644109

IUPACN-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride
SMILESCc1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23;/h2-4,16-19,24H,5-14H2,1H3,(H,25,26);1H
InChIKeyWKLJKAUILAXTBZ-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.48
Rot. Bonds6

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

N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride (PubChem CID 67644109) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride
PubChem CID67644109
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC NameN-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride
SMILESCc1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23;/h2-4,16-19,24H,5-14H2,1H3,(H,25,26);1H
InChIKeyWKLJKAUILAXTBZ-UHFFFAOYSA-N
XLogP3.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride (CID 67644109) is N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride is Cc1cccc2c1OC(CNCCNC(=O)C13CC4CC(CC(C4)C1)C3)CO2.Cl.
What is the InChIKey of N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is WKLJKAUILAXTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23;/h2-4,16-19,24H,5-14H2,1H3,(H,25,26);1H.
What are the key properties of N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride?
N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67644109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).