[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate

C20H29NO3 — CID 142456789

IUPAC[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(c1)C1(CCNC)CCCCC1CC2
InChIInChI=1S/C20H29NO3/c1-3-23-19(22)24-17-10-8-15-7-9-16-6-4-5-11-20(16,12-13-21-2)18(15)14-17/h8,10,14,16,21H,3-7,9,11-13H2,1-2H3
InChIKeyIICWQLTZDJOLGD-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.21
Rot. Bonds5

About [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate

[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate (PubChem CID 142456789) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate
PubChem CID142456789
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc2c(c1)C1(CCNC)CCCCC1CC2
InChIInChI=1S/C20H29NO3/c1-3-23-19(22)24-17-10-8-15-7-9-16-6-4-5-11-20(16,12-13-21-2)18(15)14-17/h8,10,14,16,21H,3-7,9,11-13H2,1-2H3
InChIKeyIICWQLTZDJOLGD-UHFFFAOYSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate with MolForge

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Related Compounds

[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
CID 145474854
(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen
CID 143961365
1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate
CID 142456728
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
methyl (5-methyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) carbonate
CID 58999397
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate
CID 155649486
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
[6-(2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonyloxy)naphthalen-2-yl] 2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 59616165

Frequently Asked Questions

What is the IUPAC name of [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate?
The IUPAC name of [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate (CID 142456789) is [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate.
What is the SMILES notation for [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate?
The canonical SMILES for [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate is CCOC(=O)Oc1ccc2c(c1)C1(CCNC)CCCCC1CC2.
What is the InChIKey of [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate?
The InChIKey is IICWQLTZDJOLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-23-19(22)24-17-10-8-15-7-9-16-6-4-5-11-20(16,12-13-21-2)18(15)14-17/h8,10,14,16,21H,3-7,9,11-13H2,1-2H3.
What are the key properties of [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate?
[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate has a molecular weight of 331.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate is sourced from PubChem (CID 142456789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).