[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine

C21H29N3O2 — CID 129168583

IUPAC[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine
SMILESC=C(/C=C\C(=C/C)CN1CCC(CN)CC1)[C@H]1COc2cccnc2O1
InChIInChI=1S/C21H29N3O2/c1-3-17(14-24-11-8-18(13-22)9-12-24)7-6-16(2)20-15-25-19-5-4-10-23-21(19)26-20/h3-7,10,18,20H,2,8-9,11-15,22H2,1H3/b7-6-,17-3+/t20-/m1/s1
InChIKeyGYFJFFJKKDDJBU-XQMYNRJYSA-N
MW355.48 g/mol
LogP2.95
Rot. Bonds6

About [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine

[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine (PubChem CID 129168583) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine
PubChem CID129168583
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine
SMILESC=C(/C=C\C(=C/C)CN1CCC(CN)CC1)[C@H]1COc2cccnc2O1
InChIInChI=1S/C21H29N3O2/c1-3-17(14-24-11-8-18(13-22)9-12-24)7-6-16(2)20-15-25-19-5-4-10-23-21(19)26-20/h3-7,10,18,20H,2,8-9,11-15,22H2,1H3/b7-6-,17-3+/t20-/m1/s1
InChIKeyGYFJFFJKKDDJBU-XQMYNRJYSA-N
XLogP2.95
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 123405487
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;hydrochloride
CID 119032041
2-[4-(aminomethyl)piperidin-1-yl]pyridin-3-ol
CID 71644858
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine;2-(4-methylpiperidin-1-yl)pyridine;dihydrochloride
CID 70099233
[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methanamine;dihydrochloride
CID 118991735
3-[[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 129107590
[1-(3-methyl-3,4-dihydro-2H-chromen-4-yl)piperidin-4-yl]methanamine
CID 104524556
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
CID 22020969
1-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-phenylmethyl]piperidin-4-ol
CID 175787520
chloromethane;[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methanamine
CID 159437389
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084

Frequently Asked Questions

What is the IUPAC name of [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine (CID 129168583) is [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine is C=C(/C=C\C(=C/C)CN1CCC(CN)CC1)[C@H]1COc2cccnc2O1.
What is the InChIKey of [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine?
The InChIKey is GYFJFFJKKDDJBU-XQMYNRJYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-17(14-24-11-8-18(13-22)9-12-24)7-6-16(2)20-15-25-19-5-4-10-23-21(19)26-20/h3-7,10,18,20H,2,8-9,11-15,22H2,1H3/b7-6-,17-3+/t20-/m1/s1.
What are the key properties of [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine?
[1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine has a molecular weight of 355.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E,3Z)-5-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-2-ethylidenehexa-3,5-dienyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 129168583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).