N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride

C18H25ClN2O2 — CID 154577851

IUPACN-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride
SMILESCc1cc2c(cc1C)C(C(=O)NC1CC3(CC(N)C3)C1)CO2.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-10-3-14-15(9-22-16(14)4-11(10)2)17(21)20-13-7-18(8-13)5-12(19)6-18;/h3-4,12-13,15H,5-9,19H2,1-2H3,(H,20,21);1H
InChIKeyZMULIKDXVBYMQI-UHFFFAOYSA-N
MW336.86 g/mol
LogP2.59
Rot. Bonds2

About N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride

N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride (PubChem CID 154577851) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride
PubChem CID154577851
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC NameN-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride
SMILESCc1cc2c(cc1C)C(C(=O)NC1CC3(CC(N)C3)C1)CO2.Cl
InChIInChI=1S/C18H24N2O2.ClH/c1-10-3-14-15(9-22-16(14)4-11(10)2)17(21)20-13-7-18(8-13)5-12(19)6-18;/h3-4,12-13,15H,5-9,19H2,1-2H3,(H,20,21);1H
InChIKeyZMULIKDXVBYMQI-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride?
The IUPAC name of N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride (CID 154577851) is N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride?
The canonical SMILES for N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride is Cc1cc2c(cc1C)C(C(=O)NC1CC3(CC(N)C3)C1)CO2.Cl.
What is the InChIKey of N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride?
The InChIKey is ZMULIKDXVBYMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2.ClH/c1-10-3-14-15(9-22-16(14)4-11(10)2)17(21)20-13-7-18(8-13)5-12(19)6-18;/h3-4,12-13,15H,5-9,19H2,1-2H3,(H,20,21);1H.
What are the key properties of N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride?
N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride has a molecular weight of 336.86 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride is sourced from PubChem (CID 154577851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).