1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide

C26H49N5O — CID 143598619

IUPAC1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide
SMILESCC(=O)CN1CCC(CCN2CCNCC2)CC1.[H]/N=C\N=C(\C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27N3O.C12H22N2/c1-13(18)12-17-8-3-14(4-9-17)2-7-16-10-5-15-6-11-16;1-11(2,3)8-7-10(14-9-13)12(4,5)6/h14-15H,2-12H2,1H3;7-9,13H,1-6H3/b;8-7-,13-9-,14-10-
InChIKeyWEYPKDYJXABITN-WPTDJROBSA-N
MW447.71 g/mol
LogP4.27
Rot. Bonds7

About 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide

1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide (PubChem CID 143598619) has the molecular formula C26H49N5O and a molecular weight of 447.71 g/mol. Its IUPAC name is 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide.

Molecular Properties

Compound Name1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide
PubChem CID143598619
Molecular FormulaC26H49N5O
Molecular Weight447.71 g/mol
Exact Mass447.39
IUPAC Name1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide
SMILESCC(=O)CN1CCC(CCN2CCNCC2)CC1.[H]/N=C\N=C(\C=C/C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H27N3O.C12H22N2/c1-13(18)12-17-8-3-14(4-9-17)2-7-16-10-5-15-6-11-16;1-11(2,3)8-7-10(14-9-13)12(4,5)6/h14-15H,2-12H2,1H3;7-9,13H,1-6H3/b;8-7-,13-9-,14-10-
InChIKeyWEYPKDYJXABITN-WPTDJROBSA-N
XLogP4.27
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.71
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane
CID 176684022
N-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methyl]acetamide
CID 102736381
3,3-dimethyl-1-piperazin-1-ylbutan-2-one;dihydrochloride
CID 43810585
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
1-[4-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 161300230
cyclobutanol;ethane;2-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]ethanol;propane
CID 156719822
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-one
CID 62205767
2-(1-methylpiperidin-4-yl)-N-(2-piperazin-1-ylethyl)ethanamine
CID 115230410
[1-[2-(azetidin-3-yl)ethyl]piperidin-4-yl]methanol
CID 107391013

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide?
The IUPAC name of 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide (CID 143598619) is 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide.
What is the SMILES notation for 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide?
The canonical SMILES for 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide is CC(=O)CN1CCC(CCN2CCNCC2)CC1.[H]/N=C\N=C(\C=C/C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide?
The InChIKey is WEYPKDYJXABITN-WPTDJROBSA-N. The full InChI is InChI=1S/C14H27N3O.C12H22N2/c1-13(18)12-17-8-3-14(4-9-17)2-7-16-10-5-15-6-11-16;1-11(2,3)8-7-10(14-9-13)12(4,5)6/h14-15H,2-12H2,1H3;7-9,13H,1-6H3/b;8-7-,13-9-,14-10-.
What are the key properties of 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide?
1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide has a molecular weight of 447.71 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]propan-2-one;N-[(Z)-2,2,6,6-tetramethylhept-4-en-3-ylidene]methanimidamide is sourced from PubChem (CID 143598619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).