1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C16H27N3O2 — CID 154865953

IUPAC1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2C[C@@H](CC)N[C@@H](C)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-4-14-11-19(10-12(3)17-14)16(21)13-6-8-18(9-7-13)15(20)5-2/h5,12-14,17H,2,4,6-11H2,1,3H3/t12-,14+/m0/s1
InChIKeyFYZIRXRVTOOCHL-GXTWGEPZSA-N
MW293.41 g/mol
LogP1.01
Rot. Bonds3

About 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 154865953) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID154865953
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2C[C@@H](CC)N[C@@H](C)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-4-14-11-19(10-12(3)17-14)16(21)13-6-8-18(9-7-13)15(20)5-2/h5,12-14,17H,2,4,6-11H2,1,3H3/t12-,14+/m0/s1
InChIKeyFYZIRXRVTOOCHL-GXTWGEPZSA-N
XLogP1.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[4-(3-ethyl-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411061
5-ethyl-2-methylpiperidine;1-piperidin-1-ylprop-2-en-1-one
CID 175432933
N,N-dimethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 60948651
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432
1-[4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166405547
1-[3-[4-(2-hydroxypropyl)piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 154876937
1-[4-[(3S)-3-methyl-4-(1-methylpyrazole-4-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412693
nonyl 1-prop-2-enoylpiperidine-4-carboxylate
CID 91738806
1-[4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412778
1-[4-(3-pyridin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154803431
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 154865953) is 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2C[C@@H](CC)N[C@@H](C)C2)CC1.
What is the InChIKey of 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FYZIRXRVTOOCHL-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-14-11-19(10-12(3)17-14)16(21)13-6-8-18(9-7-13)15(20)5-2/h5,12-14,17H,2,4,6-11H2,1,3H3/t12-,14+/m0/s1.
What are the key properties of 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 293.41 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5S)-3-ethyl-5-methylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154865953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).