ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide

C26H35N3O3 — CID 171635234

IUPACethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCC3CCOCC3)c2C)ccn1.CC
InChIInChI=1S/C24H29N3O3.C2H6/c1-4-19(16-25-3)22-14-20(8-11-26-22)30-23-7-5-6-21(17(23)2)24(28)27-15-18-9-12-29-13-10-18;1-2/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,27,28);1-2H3/b19-4+,25-16+;
InChIKeyGFGNGAYGJAWHAA-FQYZFDALSA-N
MW437.58 g/mol
LogP5.47
Rot. Bonds7

About ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide

ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide (PubChem CID 171635234) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Nameethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
PubChem CID171635234
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nameethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide
SMILESC/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCC3CCOCC3)c2C)ccn1.CC
InChIInChI=1S/C24H29N3O3.C2H6/c1-4-19(16-25-3)22-14-20(8-11-26-22)30-23-7-5-6-21(17(23)2)24(28)27-15-18-9-12-29-13-10-18;1-2/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,27,28);1-2H3/b19-4+,25-16+;
InChIKeyGFGNGAYGJAWHAA-FQYZFDALSA-N
XLogP5.47
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.47
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-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
N-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171634910
N-[(3,4-difluorophenyl)methyl]-3-[[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171634936
4-[5-(cyclopropylmethylcarbamoyl)naphthalen-2-yl]oxypyridine-2-carboxamide
CID 143083772
2-(oxan-4-yl)-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone
CID 58349315
N-(cyclohexylmethyl)-3-hydroxy-2-methylbenzamide
CID 82826551
4-cyclopropyl-6-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide;ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 143086586
2-amino-5-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63707297
3-bromo-2-chloro-N-(oxan-4-ylmethyl)benzamide
CID 113362409
3-hydroxy-2-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 82829222
5-hydrazinyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 104642789
2-(methylamino)-N-(oxolan-3-ylmethyl)pyridine-3-carboxamide
CID 62824934

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide (CID 171635234) is ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide is C/C=C(\C=N\C)c1cc(Oc2cccc(C(=O)NCC3CCOCC3)c2C)ccn1.CC.
What is the InChIKey of ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is GFGNGAYGJAWHAA-FQYZFDALSA-N. The full InChI is InChI=1S/C24H29N3O3.C2H6/c1-4-19(16-25-3)22-14-20(8-11-26-22)30-23-7-5-6-21(17(23)2)24(28)27-15-18-9-12-29-13-10-18;1-2/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,27,28);1-2H3/b19-4+,25-16+;.
What are the key properties of ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide?
ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 437.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 171635234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).