(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine

C17H31N3 — CID 145198155

IUPAC(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine
SMILESC/C=C(\C=N\C(=C/C)C(C)(C)C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N3/c1-7-15(13-18-16(8-2)17(3,4)5)14-20-11-9-19(6)10-12-20/h7-8,13H,9-12,14H2,1-6H3/b15-7+,16-8-,18-13+
InChIKeyXGHGEZLCCCZYHL-DXEKYMNSSA-N
MW277.46 g/mol
LogP3.20
Rot. Bonds4

About (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine

(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine (PubChem CID 145198155) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine
PubChem CID145198155
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine
SMILESC/C=C(\C=N\C(=C/C)C(C)(C)C)CN1CCN(C)CC1
InChIInChI=1S/C17H31N3/c1-7-15(13-18-16(8-2)17(3,4)5)14-20-11-9-19(6)10-12-20/h7-8,13H,9-12,14H2,1-6H3/b15-7+,16-8-,18-13+
InChIKeyXGHGEZLCCCZYHL-DXEKYMNSSA-N
XLogP3.20
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylidene-1,6-dimethyl-8,9-dihydro-2H-1,4-diazonine
CID 90994728
(2Z)-2-[1-[4-[(Z,4Z)-2-methyl-4-[(methylideneamino)methylidene]hex-2-enyl]piperazin-1-yl]ethenyl]penta-2,4-dien-1-imine
CID 131995943
2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
CID 134406208
(2Z,4E)-N-methyl-4-[(Z)-(2-methyl-5-methylidene-4-pyridinylidene)methyl]-N-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 142584174
ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine
CID 145198174
(Z)-2-(1-piperazin-1-ylethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 145198211
ethane;(Z)-2-(piperazin-1-ylmethyl)-N-prop-1-en-2-ylpent-2-en-1-imine
CID 145198219
ethane;N-prop-1-en-2-yl-2-[(4-propylpiperazin-1-yl)methyl]prop-2-en-1-imine
CID 145198389
7-Ethyl-3-[(4-methylpiperazin-1-yl)methyl]-2,5-dihydroazocine
CID 163535125
ethane;1-ethyl-4-(3H-pyrrol-5-ylmethyl)piperazine
CID 166462638
1-(2,3-Dihydropyridin-5-yl)-4-methylpiperazine;2-methylpropane
CID 170605064
1-(2,3-Dihydropyridin-5-yl)-4-methylpiperazine;ethane
CID 170605103

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine?
The IUPAC name of (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine (CID 145198155) is (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine?
The canonical SMILES for (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine is C/C=C(\C=N\C(=C/C)C(C)(C)C)CN1CCN(C)CC1.
What is the InChIKey of (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine?
The InChIKey is XGHGEZLCCCZYHL-DXEKYMNSSA-N. The full InChI is InChI=1S/C17H31N3/c1-7-15(13-18-16(8-2)17(3,4)5)14-20-11-9-19(6)10-12-20/h7-8,13H,9-12,14H2,1-6H3/b15-7+,16-8-,18-13+.
What are the key properties of (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine?
(Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine has a molecular weight of 277.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-4,4-dimethylpent-2-en-3-yl]-2-[(4-methylpiperazin-1-yl)methyl]but-2-en-1-imine is sourced from PubChem (CID 145198155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).