N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine

C31H43N5O2 — CID 89334455

IUPACN-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1cc2c(cc1NCCN(C)C)OCC1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C31H43N5O2/c1-5-25-18-26-29(19-28(25)32-11-12-34(3)4)37-22-27-30(38-33-31(26)27)21-36-15-13-35(14-16-36)20-23(2)17-24-9-7-6-8-10-24/h6-10,17-19,27,30,32H,5,11-16,20-22H2,1-4H3/b23-17+
InChIKeyJHFBFFQQMQLEQG-HAVVHWLPSA-N
MW517.72 g/mol
LogP4.06
Rot. Bonds10

About N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine

N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 89334455) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID89334455
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC NameN-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1cc2c(cc1NCCN(C)C)OCC1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C31H43N5O2/c1-5-25-18-26-29(19-28(25)32-11-12-34(3)4)37-22-27-30(38-33-31(26)27)21-36-15-13-35(14-16-36)20-23(2)17-24-9-7-6-8-10-24/h6-10,17-19,27,30,32H,5,11-16,20-22H2,1-4H3/b23-17+
InChIKeyJHFBFFQQMQLEQG-HAVVHWLPSA-N
XLogP4.06
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N,N,N'-trimethyl-N'-[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]ethane-1,2-diamine
CID 73087193
5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid
CID 68636332
[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol
CID 89340569
3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 91396035
2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
CID 10458128
1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one
CID 142811221
[(3R,3aS)-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl] cyclopropanecarboxylate
CID 11785068
(3R,3aS)-7-cyclopentyloxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 11190988
[(3R,3aS)-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl] 2-methoxyacetate
CID 11214030
14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene
CID 135890987
8-methoxy-7-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 142163058
4-[4-[2-(dimethylamino)ethylamino]phenyl]-2-[2-[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]ethyl]-1,2,4-triazol-3-one;hydrochloride
CID 11685095

Frequently Asked Questions

What is the IUPAC name of N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine (CID 89334455) is N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine is CCc1cc2c(cc1NCCN(C)C)OCC1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1.
What is the InChIKey of N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is JHFBFFQQMQLEQG-HAVVHWLPSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-5-25-18-26-29(19-28(25)32-11-12-34(3)4)37-22-27-30(38-33-31(26)27)21-36-15-13-35(14-16-36)20-23(2)17-24-9-7-6-8-10-24/h6-10,17-19,27,30,32H,5,11-16,20-22H2,1-4H3/b23-17+.
What are the key properties of N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine?
N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 517.72 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-ethyl-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 89334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).