2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline

C21H24N4O2 — CID 68998374

IUPAC2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCOCC2)cc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H24N4O2/c22-19-7-6-17(27-14-11-25-9-12-26-13-10-25)15-16(19)5-8-21-18-3-1-2-4-20(18)23-24-21/h1-8,15H,9-14,22H2,(H,23,24)/b8-5+
InChIKeyNDOIXZYEQFSAHU-VMPITWQZSA-N
MW364.45 g/mol
LogP3.03
Rot. Bonds6

About 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline

2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline (PubChem CID 68998374) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline.

Molecular Properties

Compound Name2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline
PubChem CID68998374
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline
SMILESNc1ccc(OCCN2CCOCC2)cc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H24N4O2/c22-19-7-6-17(27-14-11-25-9-12-26-13-10-25)15-16(19)5-8-21-18-3-1-2-4-20(18)23-24-21/h1-8,15H,9-14,22H2,(H,23,24)/b8-5+
InChIKeyNDOIXZYEQFSAHU-VMPITWQZSA-N
XLogP3.03
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline?
The IUPAC name of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline (CID 68998374) is 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline.
What is the SMILES notation for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline?
The canonical SMILES for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline is Nc1ccc(OCCN2CCOCC2)cc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline?
The InChIKey is NDOIXZYEQFSAHU-VMPITWQZSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-19-7-6-17(27-14-11-25-9-12-26-13-10-25)15-16(19)5-8-21-18-3-1-2-4-20(18)23-24-21/h1-8,15H,9-14,22H2,(H,23,24)/b8-5+.
What are the key properties of 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline?
2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline has a molecular weight of 364.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)aniline is sourced from PubChem (CID 68998374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).