3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide

C26H28N6O4 — CID 10117161

IUPAC3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)on2)c1
InChIInChI=1S/C26H28N6O4/c1-16(27)31-9-7-19(8-10-31)35-20-5-6-23-24(13-20)34-15-25(33)32(23)14-21-12-22(30-36-21)17-3-2-4-18(11-17)26(28)29/h2-6,11-13,19,27H,7-10,14-15H2,1H3,(H3,28,29)/b27-16+
InChIKeyACXCBNGYJVXXMN-JVWAILMASA-N
MW488.55 g/mol
LogP3.39
Rot. Bonds6

About 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide

3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide (PubChem CID 10117161) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide
PubChem CID10117161
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)on2)c1
InChIInChI=1S/C26H28N6O4/c1-16(27)31-9-7-19(8-10-31)35-20-5-6-23-24(13-20)34-15-25(33)32(23)14-21-12-22(30-36-21)17-3-2-4-18(11-17)26(28)29/h2-6,11-13,19,27H,7-10,14-15H2,1H3,(H3,28,29)/b27-16+
InChIKeyACXCBNGYJVXXMN-JVWAILMASA-N
XLogP3.39
TPSA141.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1-ethylindole-6-carboximidamide
CID 10141105
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]ethenyl]benzenecarboximidamide
CID 23659198
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-prop-1-en-2-yloxypropanoate
CID 89395514
7-[[6-(1-ethanimidoylpiperidin-4-yl)oxy-2-propan-2-ylbenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
CID 10345176
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2R)-2-(3-carbamimidoyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 89394514
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
3-[(E)-2-[5-(1-ethanimidoylpiperidin-4-yl)oxy-1-ethylsulfonyl-2,3-dihydroindol-2-yl]-3-methoxyprop-1-enyl]benzenecarboximidamide
CID 139910750
ethyl 2-[[2-[2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 74082067

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide (CID 10117161) is 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cc(CN3C(=O)COc4cc(OC5CCN(/C(C)=N/[H])CC5)ccc43)on2)c1.
What is the InChIKey of 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide?
The InChIKey is ACXCBNGYJVXXMN-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N6O4/c1-16(27)31-9-7-19(8-10-31)35-20-5-6-23-24(13-20)34-15-25(33)32(23)14-21-12-22(30-36-21)17-3-2-4-18(11-17)26(28)29/h2-6,11-13,19,27H,7-10,14-15H2,1H3,(H3,28,29)/b27-16+.
What are the key properties of 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide?
3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide has a molecular weight of 488.55 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[7-(1-ethanimidoylpiperidin-4-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,2-oxazol-3-yl]benzenecarboximidamide is sourced from PubChem (CID 10117161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).