1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one

C15H28N2O — CID 176827753

IUPAC1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C)CN(C(C)C)C(C(C)C)C1C
InChIInChI=1S/C15H28N2O/c1-8-14(18)17-12(6)9-16(11(4)5)15(10(2)3)13(17)7/h8,10-13,15H,1,9H2,2-7H3
InChIKeyLPEOXRURTYTPSC-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.53
Rot. Bonds3

About 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one

1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 176827753) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID176827753
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(C)CN(C(C)C)C(C(C)C)C1C
InChIInChI=1S/C15H28N2O/c1-8-14(18)17-12(6)9-16(11(4)5)15(10(2)3)13(17)7/h8,10-13,15H,1,9H2,2-7H3
InChIKeyLPEOXRURTYTPSC-UHFFFAOYSA-N
XLogP2.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 154591417
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 176827739
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126827528
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 176827753) is 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C(C)CN(C(C)C)C(C(C)C)C1C.
What is the InChIKey of 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LPEOXRURTYTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-14(18)17-12(6)9-16(11(4)5)15(10(2)3)13(17)7/h8,10-13,15H,1,9H2,2-7H3.
What are the key properties of 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one?
1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-3,4-di(propan-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176827753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).