(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide

C28H33N3O4 — CID 66884820

IUPAC(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
SMILESCOc1cccc(CCOc2cccc(/C=C3\CCN(C(=O)Nc4noc(C)c4C)CC3C)c2)c1
InChIInChI=1S/C28H33N3O4/c1-19-18-31(28(32)29-27-20(2)21(3)35-30-27)13-11-24(19)15-23-8-6-10-26(17-23)34-14-12-22-7-5-9-25(16-22)33-4/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,29,30,32)/b24-15+
InChIKeyIYMIAHNMZGWOLR-BUVRLJJBSA-N
MW475.59 g/mol
LogP5.88
Rot. Bonds7

About (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide

(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide (PubChem CID 66884820) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
PubChem CID66884820
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide
SMILESCOc1cccc(CCOc2cccc(/C=C3\CCN(C(=O)Nc4noc(C)c4C)CC3C)c2)c1
InChIInChI=1S/C28H33N3O4/c1-19-18-31(28(32)29-27-20(2)21(3)35-30-27)13-11-24(19)15-23-8-6-10-26(17-23)34-14-12-22-7-5-9-25(16-22)33-4/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,29,30,32)/b24-15+
InChIKeyIYMIAHNMZGWOLR-BUVRLJJBSA-N
XLogP5.88
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The IUPAC name of (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide (CID 66884820) is (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide is COc1cccc(CCOc2cccc(/C=C3\CCN(C(=O)Nc4noc(C)c4C)CC3C)c2)c1.
What is the InChIKey of (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
The InChIKey is IYMIAHNMZGWOLR-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-18-31(28(32)29-27-20(2)21(3)35-30-27)13-11-24(19)15-23-8-6-10-26(17-23)34-14-12-22-7-5-9-25(16-22)33-4/h5-10,15-17,19H,11-14,18H2,1-4H3,(H,29,30,32)/b24-15+.
What are the key properties of (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide?
(4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4-[[3-[2-(3-methoxyphenyl)ethoxy]phenyl]methylidene]-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66884820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).