3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine

C26H47N3 — CID 143280735

IUPAC3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine
SMILESC=C(CC)C(=C/C)/N=C(/C)C(=C)N1CCN(C(CCC)CCC)C(CCCC)C1
InChIInChI=1S/C26H47N3/c1-9-14-17-25-20-28(18-19-29(25)24(15-10-2)16-11-3)23(8)22(7)27-26(13-5)21(6)12-4/h13,24-25H,6,8-12,14-20H2,1-5,7H3/b26-13-,27-22+
InChIKeyWOBCTDFWIXGSDV-LUWNLXEFSA-N
MW401.68 g/mol
LogP6.98
Rot. Bonds13

About 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine

3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine (PubChem CID 143280735) has the molecular formula C26H47N3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine.

Molecular Properties

Compound Name3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine
PubChem CID143280735
Molecular FormulaC26H47N3
Molecular Weight401.68 g/mol
Exact Mass401.38
IUPAC Name3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine
SMILESC=C(CC)C(=C/C)/N=C(/C)C(=C)N1CCN(C(CCC)CCC)C(CCCC)C1
InChIInChI=1S/C26H47N3/c1-9-14-17-25-20-28(18-19-29(25)24(15-10-2)16-11-3)23(8)22(7)27-26(13-5)21(6)12-4/h13,24-25H,6,8-12,14-20H2,1-5,7H3/b26-13-,27-22+
InChIKeyWOBCTDFWIXGSDV-LUWNLXEFSA-N
XLogP6.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(E)-but-2-en-2-yl]-2,3-dihydroquinolin-8-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 71054602
N-methyl-1-[2-(4-methylhexa-2,4-dien-3-yl)piperidin-1-yl]propan-2-imine
CID 90865012
1-methyl-4-[1-(3-propyl-2H-pyrrol-5-yl)ethenyl]piperazine
CID 129029428
N-[2-butyl-4-(1-cyclohexa-1,3-dien-1-ylethenyl)-1-[(3E,5E)-3,6-dimethylocta-1,3,5,7-tetraen-2-yl]-2,5-dihydropyrrol-3-yl]methanimine
CID 130182871
(2Z,3Z)-2-butan-2-ylidene-3-[(Z)-but-2-enylidene]-N-methyl-N-[(Z)-2-methylidene-4-(4-methylpiperazin-1-yl)-4-(propan-2-ylideneamino)but-3-enyl]cyclohexan-1-amine
CID 138501750
(2E,5E,7E,9Z)-N-ethenyl-6,7-diethyl-3-methyl-2-piperidin-1-yldodeca-2,5,7,9,11-pentaen-4-imine;methane
CID 141961098
(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine;prop-1-ene
CID 142548950
ethane;N-[(Z)-4-(4-hexylpiperazin-1-yl)pent-2-en-2-yl]propan-2-imine
CID 143378329
3-[(2E,4Z,6Z)-3-methyl-1-piperidin-1-ylocta-2,4,6-trien-2-yl]imino-N-propylpent-1-en-2-amine
CID 143721682
ethane;2-methyl-6,7-dihydroquinoline;(2S,6R)-1,2,4,6-tetramethylpiperazine
CID 144213752
ethane;1-[1-(2-ethylcyclohexa-1,3-dien-1-yl)propan-2-yl]-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazine
CID 144729951
N,N-dimethyl-2-(3-methylidene-4-pent-2-en-2-yliminopiperidin-1-yl)ethanamine;ethane
CID 145197853

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine?
The IUPAC name of 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine (CID 143280735) is 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine.
What is the SMILES notation for 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine?
The canonical SMILES for 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine is C=C(CC)C(=C/C)/N=C(/C)C(=C)N1CCN(C(CCC)CCC)C(CCCC)C1.
What is the InChIKey of 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine?
The InChIKey is WOBCTDFWIXGSDV-LUWNLXEFSA-N. The full InChI is InChI=1S/C26H47N3/c1-9-14-17-25-20-28(18-19-29(25)24(15-10-2)16-11-3)23(8)22(7)27-26(13-5)21(6)12-4/h13,24-25H,6,8-12,14-20H2,1-5,7H3/b26-13-,27-22+.
What are the key properties of 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine?
3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine has a molecular weight of 401.68 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-4-heptan-4-ylpiperazin-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]but-3-en-2-imine is sourced from PubChem (CID 143280735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).