[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate

C16H24N2O3 — CID 134223053

IUPAC[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N(C)C
InChIInChI=1S/C16H24N2O3/c1-6-18(5)16(19)21-13-7-8-14-12(9-13)10-20-11(2)15(14)17(3)4/h7-9,11,15H,6,10H2,1-5H3/t11-,15+/m0/s1
InChIKeyCUBYRUXFMKOFQN-XHDPSFHLSA-N
MW292.38 g/mol
LogP2.66
Rot. Bonds3

About [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate

[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate (PubChem CID 134223053) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate
PubChem CID134223053
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate
SMILESCCN(C)C(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N(C)C
InChIInChI=1S/C16H24N2O3/c1-6-18(5)16(19)21-13-7-8-14-12(9-13)10-20-11(2)15(14)17(3)4/h7-9,11,15H,6,10H2,1-5H3/t11-,15+/m0/s1
InChIKeyCUBYRUXFMKOFQN-XHDPSFHLSA-N
XLogP2.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate (CID 134223053) is [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate is CCN(C)C(=O)Oc1ccc2c(c1)CO[C@@H](C)[C@H]2N(C)C.
What is the InChIKey of [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate?
The InChIKey is CUBYRUXFMKOFQN-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-6-18(5)16(19)21-13-7-8-14-12(9-13)10-20-11(2)15(14)17(3)4/h7-9,11,15H,6,10H2,1-5H3/t11-,15+/m0/s1.
What are the key properties of [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate?
[(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate has a molecular weight of 292.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(dimethylamino)-3-methyl-3,4-dihydro-1H-isochromen-7-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 134223053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).