(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one

C15H29N3O — CID 156531099

IUPAC(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCCCCC1CN(C)CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C15H29N3O/c1-5-6-8-14-13-17(4)11-12-18(14)15(19)9-7-10-16(2)3/h7,9,14H,5-6,8,10-13H2,1-4H3/b9-7+
InChIKeyMWMBYROIEIKTLF-VQHVLOKHSA-N
MW267.42 g/mol
LogP1.44
Rot. Bonds6

About (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 156531099) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID156531099
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCCCCC1CN(C)CCN1C(=O)/C=C/CN(C)C
InChIInChI=1S/C15H29N3O/c1-5-6-8-14-13-17(4)11-12-18(14)15(19)9-7-10-16(2)3/h7,9,14H,5-6,8,10-13H2,1-4H3/b9-7+
InChIKeyMWMBYROIEIKTLF-VQHVLOKHSA-N
XLogP1.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one (CID 156531099) is (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one is CCCCC1CN(C)CCN1C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is MWMBYROIEIKTLF-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H29N3O/c1-5-6-8-14-13-17(4)11-12-18(14)15(19)9-7-10-16(2)3/h7,9,14H,5-6,8,10-13H2,1-4H3/b9-7+.
What are the key properties of (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 267.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-butyl-4-methylpiperazin-1-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 156531099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).