N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine

C26H31N3O2 — CID 10477079

IUPACN-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cccc(C)c2)nc1CC
InChIInChI=1S/C26H31N3O2/c1-5-21-25(29-24-20-14-9-8-12-18(20)16-23(24)30-7-3)27-22(6-2)26(28-21)31-19-13-10-11-17(4)15-19/h8-15,23-24H,5-7,16H2,1-4H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyDMQLXMXYNAJBCN-BJKOFHAPSA-N
MW417.55 g/mol
LogP5.82
Rot. Bonds8

About N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine

N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine (PubChem CID 10477079) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine
PubChem CID10477079
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine
SMILESCCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cccc(C)c2)nc1CC
InChIInChI=1S/C26H31N3O2/c1-5-21-25(29-24-20-14-9-8-12-18(20)16-23(24)30-7-3)27-22(6-2)26(28-21)31-19-13-10-11-17(4)15-19/h8-15,23-24H,5-7,16H2,1-4H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyDMQLXMXYNAJBCN-BJKOFHAPSA-N
XLogP5.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine?
The IUPAC name of N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine (CID 10477079) is N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine.
What is the SMILES notation for N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine?
The canonical SMILES for N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine is CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(CC)c(Oc2cccc(C)c2)nc1CC.
What is the InChIKey of N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine?
The InChIKey is DMQLXMXYNAJBCN-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-5-21-25(29-24-20-14-9-8-12-18(20)16-23(24)30-7-3)27-22(6-2)26(28-21)31-19-13-10-11-17(4)15-19/h8-15,23-24H,5-7,16H2,1-4H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine?
N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine has a molecular weight of 417.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethyl-5-(3-methylphenoxy)pyrazin-2-amine is sourced from PubChem (CID 10477079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).