[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride

C17H23ClN2O2 — CID 54584897

IUPAC[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESC#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-5-11-19(4)16-10-8-13-7-9-14(12-15(13)16)21-17(20)18(3)6-2;/h1,7,9,12,16H,6,8,10-11H2,2-4H3;1H/t16-;/m1./s1
InChIKeyPJMHJXPXCJMDEB-PKLMIRHRSA-N
MW322.84 g/mol
LogP3.11
Rot. Bonds4

About [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride

[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride (PubChem CID 54584897) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride
PubChem CID54584897
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESC#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIInChI=1S/C17H22N2O2.ClH/c1-5-11-19(4)16-10-8-13-7-9-14(12-15(13)16)21-17(20)18(3)6-2;/h1,7,9,12,16H,6,8,10-11H2,2-4H3;1H/t16-;/m1./s1
InChIKeyPJMHJXPXCJMDEB-PKLMIRHRSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The IUPAC name of [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride (CID 54584897) is [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride.
What is the SMILES notation for [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The canonical SMILES for [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride is C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl.
What is the InChIKey of [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride?
The InChIKey is PJMHJXPXCJMDEB-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H22N2O2.ClH/c1-5-11-19(4)16-10-8-13-7-9-14(12-15(13)16)21-17(20)18(3)6-2;/h1,7,9,12,16H,6,8,10-11H2,2-4H3;1H/t16-;/m1./s1.
What are the key properties of [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride?
[(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[methyl(prop-2-ynyl)amino]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 54584897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).