[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane

C23H35N3O2 — CID 142146547

IUPAC[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane
SMILESC=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C.CC
InChIInChI=1S/C21H29N3O2.C2H6/c1-15(2)7-8-16(3)18(5)22-20-14-19(13-17(4)23(20)6)21(25)24-9-11-26-12-10-24;1-2/h7-8,13-14H,5,9-12H2,1-4,6H3;1-2H3/b16-8+,22-20+;
InChIKeyIBQHLRJFSNJREU-LEPXQTIHSA-N
MW385.55 g/mol
LogP4.16
Rot. Bonds4

About [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane

[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane (PubChem CID 142146547) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane.

Molecular Properties

Compound Name[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane
PubChem CID142146547
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane
SMILESC=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C.CC
InChIInChI=1S/C21H29N3O2.C2H6/c1-15(2)7-8-16(3)18(5)22-20-14-19(13-17(4)23(20)6)21(25)24-9-11-26-12-10-24;1-2/h7-8,13-14H,5,9-12H2,1-4,6H3;1-2H3/b16-8+,22-20+;
InChIKeyIBQHLRJFSNJREU-LEPXQTIHSA-N
XLogP4.16
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane?
The IUPAC name of [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane (CID 142146547) is [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane.
What is the SMILES notation for [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane?
The canonical SMILES for [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane is C=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C.CC.
What is the InChIKey of [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane?
The InChIKey is IBQHLRJFSNJREU-LEPXQTIHSA-N. The full InChI is InChI=1S/C21H29N3O2.C2H6/c1-15(2)7-8-16(3)18(5)22-20-14-19(13-17(4)23(20)6)21(25)24-9-11-26-12-10-24;1-2/h7-8,13-14H,5,9-12H2,1-4,6H3;1-2H3/b16-8+,22-20+;.
What are the key properties of [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane?
[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane has a molecular weight of 385.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone;ethane is sourced from PubChem (CID 142146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).