3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one

C23H38N2O2 — CID 12944323

IUPAC3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one
SMILESC=C(CN1CCC(CCCC2CCN(CC(=C)C(C)=O)CC2)CC1)C(C)=O
InChIInChI=1S/C23H38N2O2/c1-18(20(3)26)16-24-12-8-22(9-13-24)6-5-7-23-10-14-25(15-11-23)17-19(2)21(4)27/h22-23H,1-2,5-17H2,3-4H3
InChIKeyMBQXNPUCTQITMP-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.87
Rot. Bonds10

About 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one

3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one (PubChem CID 12944323) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one
PubChem CID12944323
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one
SMILESC=C(CN1CCC(CCCC2CCN(CC(=C)C(C)=O)CC2)CC1)C(C)=O
InChIInChI=1S/C23H38N2O2/c1-18(20(3)26)16-24-12-8-22(9-13-24)6-5-7-23-10-14-25(15-11-23)17-19(2)21(4)27/h22-23H,1-2,5-17H2,3-4H3
InChIKeyMBQXNPUCTQITMP-UHFFFAOYSA-N
XLogP3.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 91694707
4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
ethane;1-(2-methylprop-2-enyl)-4-propylpiperidine
CID 166535515
2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]prop-2-enoic acid
CID 112626149
3,3-dimethyl-1-(4-propylpiperidin-1-yl)butan-2-one
CID 62205767
2-[(4-propan-2-ylpiperidin-1-yl)methyl]prop-2-enoic acid
CID 103498201
5-(1-ethylpiperidin-4-yl)pentanoic acid
CID 165463146
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
1-(2-methylprop-2-enyl)-4-(2-methylpropyl)piperidine
CID 155706752
1-[4-(bromomethyl)piperidin-1-yl]butan-2-one
CID 91239007
N-propan-2-yl-3-[4-(3-propan-2-yloxypropyl)piperidin-1-yl]prop-1-en-2-amine
CID 170569679

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one?
The IUPAC name of 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one (CID 12944323) is 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one.
What is the SMILES notation for 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one?
The canonical SMILES for 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one is C=C(CN1CCC(CCCC2CCN(CC(=C)C(C)=O)CC2)CC1)C(C)=O.
What is the InChIKey of 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one?
The InChIKey is MBQXNPUCTQITMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-18(20(3)26)16-24-12-8-22(9-13-24)6-5-7-23-10-14-25(15-11-23)17-19(2)21(4)27/h22-23H,1-2,5-17H2,3-4H3.
What are the key properties of 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one?
3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one has a molecular weight of 374.57 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[1-(2-methylidene-3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]methyl]but-3-en-2-one is sourced from PubChem (CID 12944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).