1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione

C13H21ClN2O2 — CID 107902046

IUPAC1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)(CC)N(C/C=C/Cl)C1=O
InChIInChI=1S/C13H21ClN2O2/c1-4-7-10-11(17)16(9-6-8-14)13(3,5-2)12(18)15-10/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,18)/b8-6+
InChIKeyNTJWQUDIRSTKOH-SOFGYWHQSA-N
MW272.78 g/mol
LogP2.03
Rot. Bonds5

About 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione

1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione (PubChem CID 107902046) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione
PubChem CID107902046
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)(CC)N(C/C=C/Cl)C1=O
InChIInChI=1S/C13H21ClN2O2/c1-4-7-10-11(17)16(9-6-8-14)13(3,5-2)12(18)15-10/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,18)/b8-6+
InChIKeyNTJWQUDIRSTKOH-SOFGYWHQSA-N
XLogP2.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione with MolForge

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Related Compounds

3-tert-butyl-1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methylpiperazine-2,5-dione
CID 107902152
6-ethyl-1-(3-fluoropropyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 81113360
6-ethyl-6-methyl-1-(4-methylpentyl)-3-propylpiperazine-2,5-dione
CID 83169739
6-ethyl-6-methyl-1-(2-propoxyethyl)-3-propylpiperazine-2,5-dione
CID 106458956
6-ethyl-1-(4-methoxybutyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 104650364
6-ethyl-6-methyl-1-[(2-methyltetrazol-5-yl)methyl]-3-propylpiperazine-2,5-dione
CID 107056418
1-[(E)-3-chloroprop-2-enyl]-6,6-diethyl-3-methylpiperazine-2,5-dione
CID 107902012
6,6-dimethyl-1-pentyl-3-propylpiperazine-2,5-dione
CID 64873577
1-cycloheptyl-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione
CID 82924165
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 107902131
6-[(E)-but-2-enyl]-8-propyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 107898216
1-[(E)-but-2-enyl]-3-propyl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 107898217

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione (CID 107902046) is 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione is CCCC1NC(=O)C(C)(CC)N(C/C=C/Cl)C1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione?
The InChIKey is NTJWQUDIRSTKOH-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-4-7-10-11(17)16(9-6-8-14)13(3,5-2)12(18)15-10/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,18)/b8-6+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione?
1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione has a molecular weight of 272.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-6-ethyl-6-methyl-3-propylpiperazine-2,5-dione is sourced from PubChem (CID 107902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).