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

C21H29N3O2 — CID 142146548

IUPAC[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone
SMILESC=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C
InChIInChI=1S/C21H29N3O2/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/h7-8,13-14H,5,9-12H2,1-4,6H3/b16-8+,22-20+
InChIKeyCRHNWFRFUDOMSL-DOUDJLCISA-N
MW355.48 g/mol
LogP3.13
Rot. Bonds4

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

[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 142146548) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 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.

Molecular Properties

Compound Name[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone
PubChem CID142146548
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone
SMILESC=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C
InChIInChI=1S/C21H29N3O2/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/h7-8,13-14H,5,9-12H2,1-4,6H3/b16-8+,22-20+
InChIKeyCRHNWFRFUDOMSL-DOUDJLCISA-N
XLogP3.13
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.13
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?
The IUPAC name of [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone (CID 142146548) is [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone.
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?
The canonical SMILES for [2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone is C=C(/N=c1\cc(C(=O)N2CCOCC2)cc(C)n1C)/C(C)=C/C=C(C)C.
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?
The InChIKey is CRHNWFRFUDOMSL-DOUDJLCISA-N. The full InChI is InChI=1S/C21H29N3O2/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/h7-8,13-14H,5,9-12H2,1-4,6H3/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?
[2-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]imino-1,6-dimethyl-4-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 355.48 g/mol, XLogP of 3.13, 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 is sourced from PubChem (CID 142146548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).