2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C24H29N7O2 — CID 144716901

IUPAC2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESCN(C)CC=O.CN1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1
InChIInChI=1S/C20H20N6O.C4H9NO/c1-25-6-8-26(9-7-25)19-12-22-15-4-2-13(10-16(15)23-19)14-3-5-18-17(11-14)24-20(21)27-18;1-5(2)3-4-6/h2-5,10-12H,6-9H2,1H3,(H2,21,24);4H,3H2,1-2H3
InChIKeyULYNYFQLMXQIBY-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.52
Rot. Bonds4

About 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine

2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 144716901) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID144716901
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESCN(C)CC=O.CN1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1
InChIInChI=1S/C20H20N6O.C4H9NO/c1-25-6-8-26(9-7-25)19-12-22-15-4-2-13(10-16(15)23-19)14-3-5-18-17(11-14)24-20(21)27-18;1-5(2)3-4-6/h2-5,10-12H,6-9H2,1H3,(H2,21,24);4H,3H2,1-2H3
InChIKeyULYNYFQLMXQIBY-UHFFFAOYSA-N
XLogP2.52
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-methylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 144716966
[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 70798675
[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70798533
[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 144716980
5-(6-morpholin-4-yl-1,5-naphthyridin-3-yl)-1,3-benzoxazol-2-amine
CID 54675302
(3S)-1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]pyrrolidin-3-ol
CID 70798709
5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798676
5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798763
5-[4-(4-methylpiperazin-1-yl)quinolin-6-yl]-1,3-benzoxazol-2-amine
CID 70798379
5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 123394826
1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N-cyclopropylazetidine-3-carboxamide
CID 70798840
5-[7-[(3R)-3-methylpiperazin-1-yl]-1,5-naphthyridin-2-yl]-1,3-benzoxazol-2-amine
CID 70650038

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 144716901) is 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is CN(C)CC=O.CN1CCN(c2cnc3ccc(-c4ccc5oc(N)nc5c4)cc3n2)CC1.
What is the InChIKey of 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is ULYNYFQLMXQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.C4H9NO/c1-25-6-8-26(9-7-25)19-12-22-15-4-2-13(10-16(15)23-19)14-3-5-18-17(11-14)24-20(21)27-18;1-5(2)3-4-6/h2-5,10-12H,6-9H2,1H3,(H2,21,24);4H,3H2,1-2H3.
What are the key properties of 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 447.54 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)acetaldehyde;5-[3-(4-methylpiperazin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 144716901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).