2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol

C29H38N4O3 — CID 91559553

IUPAC2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ONC3=C2COc2cc(CN(C)CCO)ccc23)CC1
InChIInChI=1S/C29H38N4O3/c1-22(16-23-6-4-3-5-7-23)18-32-10-12-33(13-11-32)20-28-26-21-35-27-17-24(19-31(2)14-15-34)8-9-25(27)29(26)30-36-28/h3-9,16-17,28,30,34H,10-15,18-21H2,1-2H3
InChIKeyIQRZFLBLPHRIQS-UHFFFAOYSA-N
MW490.65 g/mol
LogP2.84
Rot. Bonds9

About 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol

2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol (PubChem CID 91559553) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol
PubChem CID91559553
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ONC3=C2COc2cc(CN(C)CCO)ccc23)CC1
InChIInChI=1S/C29H38N4O3/c1-22(16-23-6-4-3-5-7-23)18-32-10-12-33(13-11-32)20-28-26-21-35-27-17-24(19-31(2)14-15-34)8-9-25(27)29(26)30-36-28/h3-9,16-17,28,30,34H,10-15,18-21H2,1-2H3
InChIKeyIQRZFLBLPHRIQS-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol?
The IUPAC name of 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol (CID 91559553) is 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol is CC(=Cc1ccccc1)CN1CCN(CC2ONC3=C2COc2cc(CN(C)CCO)ccc23)CC1.
What is the InChIKey of 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol?
The InChIKey is IQRZFLBLPHRIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-22(16-23-6-4-3-5-7-23)18-32-10-12-33(13-11-32)20-28-26-21-35-27-17-24(19-31(2)14-15-34)8-9-25(27)29(26)30-36-28/h3-9,16-17,28,30,34H,10-15,18-21H2,1-2H3.
What are the key properties of 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol?
2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol has a molecular weight of 490.65 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3,4-dihydro-1H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]amino]ethanol is sourced from PubChem (CID 91559553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).