2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline

C20H27N3O2 — CID 11186908

IUPAC2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CC#Cc1ccccc1N
InChIInChI=1S/C20H27N3O2/c1-5-24-19-17(13-9-11-15-10-7-8-12-16(15)21)22-20(25-6-2)18(23-19)14(3)4/h7-8,10,12,14,17-18H,5-6,13,21H2,1-4H3/t17-,18+/m0/s1
InChIKeyHKTMOXNUIRSQES-ZWKOTPCHSA-N
MW341.45 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline

2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline (PubChem CID 11186908) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline.

Molecular Properties

Compound Name2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline
PubChem CID11186908
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline
SMILESCCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CC#Cc1ccccc1N
InChIInChI=1S/C20H27N3O2/c1-5-24-19-17(13-9-11-15-10-7-8-12-16(15)21)22-20(25-6-2)18(23-19)14(3)4/h7-8,10,12,14,17-18H,5-6,13,21H2,1-4H3/t17-,18+/m0/s1
InChIKeyHKTMOXNUIRSQES-ZWKOTPCHSA-N
XLogP3.29
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl-triethylsilane
CID 15484763
(2S,5S)-3,6-diethoxy-2-ethyl-5-propan-2-yl-2,5-dihydropyrazine
CID 100935179
(2S,5R)-2-benzyl-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 67746400
3,6-diethoxy-2-propan-2-yl-5-propyl-2,5-dihydropyrazine
CID 161224014
5-[(2R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]pentan-1-amine
CID 54446328
(2R,5R)-3,6-diethoxy-2-[[[(2R,5R)-6-ethoxy-3-methyl-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyldisulfanyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
CID 87664416
(2S,5R)-2-[(E)-2-diethoxyphosphoryl-3-phenylprop-2-enyl]-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 12963987
[3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-fluoro-1H-indol-2-yl]-trimethylsilane
CID 100927485
1-(benzenesulfonyl)-3-[[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-5-methoxyindole
CID 10505908
[5,6-dichloro-3-[[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]-1H-indol-2-yl]-triethylsilane
CID 10929451
(2S,5R)-2-[[2-[[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]methyl]phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 57165562
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline?
The IUPAC name of 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline (CID 11186908) is 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline.
What is the SMILES notation for 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline?
The canonical SMILES for 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline is CCOC1=N[C@H](C(C)C)C(OCC)=N[C@H]1CC#Cc1ccccc1N.
What is the InChIKey of 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline?
The InChIKey is HKTMOXNUIRSQES-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-5-24-19-17(13-9-11-15-10-7-8-12-16(15)21)22-20(25-6-2)18(23-19)14(3)4/h7-8,10,12,14,17-18H,5-6,13,21H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline?
2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline has a molecular weight of 341.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5R)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]prop-1-ynyl]aniline is sourced from PubChem (CID 11186908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).