(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine

C28H39N3O3 — CID 145107692

IUPAC(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
SMILESC=C/C=C(\C=C)OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H39N3O3/c1-5-8-10-25(29-4)28(23-11-12-26-27(19-23)34-21-33-26)30-20-22-13-15-31(16-14-22)17-18-32-24(7-3)9-6-2/h6-12,19,22,28,30H,2-3,5,13-18,20-21H2,1,4H3/b10-8-,24-9+,29-25+
InChIKeyOBZVWEAHUMGKRS-FYFJQUDQSA-N
MW465.64 g/mol
LogP5.07
Rot. Bonds13

About (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine

(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine (PubChem CID 145107692) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine.

Molecular Properties

Compound Name(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
PubChem CID145107692
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
SMILESC=C/C=C(\C=C)OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H39N3O3/c1-5-8-10-25(29-4)28(23-11-12-26-27(19-23)34-21-33-26)30-20-22-13-15-31(16-14-22)17-18-32-24(7-3)9-6-2/h6-12,19,22,28,30H,2-3,5,13-18,20-21H2,1,4H3/b10-8-,24-9+,29-25+
InChIKeyOBZVWEAHUMGKRS-FYFJQUDQSA-N
XLogP5.07
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-1-(4-chlorophenyl)-N-[[1-[2-[(3E)-2,5-difluorohexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine
CID 145107767
[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methanol
CID 145107636
1-(1,3-benzodioxol-5-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 126796012
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 43689424
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
CID 60908868
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclobutan-1-ol
CID 66006062
3-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271544
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine (CID 145107692) is (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine.
What is the SMILES notation for (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The canonical SMILES for (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine is C=C/C=C(\C=C)OCCN1CCC(CNC(C(/C=C\CC)=N/C)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
The InChIKey is OBZVWEAHUMGKRS-FYFJQUDQSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-5-8-10-25(29-4)28(23-11-12-26-27(19-23)34-21-33-26)30-20-22-13-15-31(16-14-22)17-18-32-24(7-3)9-6-2/h6-12,19,22,28,30H,2-3,5,13-18,20-21H2,1,4H3/b10-8-,24-9+,29-25+.
What are the key properties of (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine?
(Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine has a molecular weight of 465.64 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzodioxol-5-yl)-N-[[1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidin-4-yl]methyl]-2-methyliminohex-3-en-1-amine is sourced from PubChem (CID 145107692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).