5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane

C19H37N3O — CID 176684022

IUPAC5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane
SMILESC=CC(=O)CCN1CCC(CCN2CCNCC2)CC1.CCC
InChIInChI=1S/C16H29N3O.C3H8/c1-2-16(20)6-12-18-9-3-15(4-10-18)5-11-19-13-7-17-8-14-19;1-3-2/h2,15,17H,1,3-14H2;3H2,1-2H3
InChIKeyWJWLJFYSDBJFBW-UHFFFAOYSA-N
MW323.53 g/mol
LogP2.56
Rot. Bonds7

About 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane

5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane (PubChem CID 176684022) has the molecular formula C19H37N3O and a molecular weight of 323.53 g/mol. Its IUPAC name is 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane.

Molecular Properties

Compound Name5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane
PubChem CID176684022
Molecular FormulaC19H37N3O
Molecular Weight323.53 g/mol
Exact Mass323.29
IUPAC Name5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane
SMILESC=CC(=O)CCN1CCC(CCN2CCNCC2)CC1.CCC
InChIInChI=1S/C16H29N3O.C3H8/c1-2-16(20)6-12-18-9-3-15(4-10-18)5-11-19-13-7-17-8-14-19;1-3-2/h2,15,17H,1,3-14H2;3H2,1-2H3
InChIKeyWJWLJFYSDBJFBW-UHFFFAOYSA-N
XLogP2.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclobutanol;ethane;2-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]ethanol;propane
CID 156719822
5-(1-iodopiperidin-4-yl)pent-1-en-3-one
CID 155188963
3-[4-(diethylaminomethyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982442
N-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]methyl]acetamide
CID 102736381
(2Z)-2-hydroxyimino-N-[2-[1-(4-oxohex-5-enyl)piperidin-4-yl]ethyl]acetamide
CID 172956862
4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
3-[4-(methoxymethyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981559
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
N-[[1-(3-oxo-3-piperazin-1-ylpropyl)piperidin-4-yl]methyl]acetamide
CID 102736385
ethyl 3-[7-(3-ethoxy-3-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoate
CID 132559455
1-(1-methylpiperidin-3-yl)-3-piperazin-1-ylpropan-1-one
CID 116918923
3-piperidin-4-yl-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 62212540

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane?
The IUPAC name of 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane (CID 176684022) is 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane.
What is the SMILES notation for 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane?
The canonical SMILES for 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane is C=CC(=O)CCN1CCC(CCN2CCNCC2)CC1.CCC.
What is the InChIKey of 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane?
The InChIKey is WJWLJFYSDBJFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.C3H8/c1-2-16(20)6-12-18-9-3-15(4-10-18)5-11-19-13-7-17-8-14-19;1-3-2/h2,15,17H,1,3-14H2;3H2,1-2H3.
What are the key properties of 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane?
5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane has a molecular weight of 323.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]pent-1-en-3-one;propane is sourced from PubChem (CID 176684022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).