N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine

C21H26N4O2 — CID 135921193

IUPACN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine
SMILESCOc1ccccc1N1CCN(CC/N=C2\COc3ccccc3N2)CC1
InChIInChI=1S/C21H26N4O2/c1-26-20-9-5-3-7-18(20)25-14-12-24(13-15-25)11-10-22-21-16-27-19-8-4-2-6-17(19)23-21/h2-9H,10-16H2,1H3,(H,22,23)
InChIKeyCLSKBBHRGMBREO-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.72
Rot. Bonds5

About N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine (PubChem CID 135921193) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine
PubChem CID135921193
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine
SMILESCOc1ccccc1N1CCN(CC/N=C2\COc3ccccc3N2)CC1
InChIInChI=1S/C21H26N4O2/c1-26-20-9-5-3-7-18(20)25-14-12-24(13-15-25)11-10-22-21-16-27-19-8-4-2-6-17(19)23-21/h2-9H,10-16H2,1H3,(H,22,23)
InChIKeyCLSKBBHRGMBREO-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-6-[(2-methylpiperidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 2950845
10-(3-Morpholin-4-ylpropyl)phenoxazine
CID 9861505
10-(4-morpholin-4-ylbutyl)-10H-phenoxazine
CID 10041941
2-(4,5-Dihydro-1H-imidazol-2-yl)-6-fluoro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10354045
2-(4,5-Dihydro-1H-imidazol-2-yl)-4-propyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10868559
2-(4,5-Dihydro-1H-imidazol-2-yl)-4-methyl-2-propyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10967219
2-(4,5-Dihydro-1H-imidazol-2-yl)-6-methoxy-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 11053968
2-(4,5-Dihydro-1H-imidazol-2-yl)-2,4-dimethyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 11770304
2-(4,5-Dihydro-1H-imidazol-2-yl)-3,4-dihydro-2H-benzo[1,4]oxazine
CID 13425094
2-(4,5-Dihydro-1H-imidazol-2-yl)-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine
CID 10242469
4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
CID 145976326
3,4-Dihydro-3-[(4-morpholinyl)methyl]-2H-1,4-benzoxazine
CID 650697

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine?
The IUPAC name of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine (CID 135921193) is N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine.
What is the SMILES notation for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine?
The canonical SMILES for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine is COc1ccccc1N1CCN(CC/N=C2\COc3ccccc3N2)CC1.
What is the InChIKey of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine?
The InChIKey is CLSKBBHRGMBREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-26-20-9-5-3-7-18(20)25-14-12-24(13-15-25)11-10-22-21-16-27-19-8-4-2-6-17(19)23-21/h2-9H,10-16H2,1H3,(H,22,23).
What are the key properties of N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine?
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine has a molecular weight of 366.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-imine is sourced from PubChem (CID 135921193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).