(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

C14H27N3O — CID 164740043

IUPAC(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESC/C(=C\CN(C)C)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H27N3O/c1-12(2)16-8-10-17(11-9-16)14(18)13(3)6-7-15(4)5/h6,12H,7-11H2,1-5H3/b13-6+
InChIKeyLPBFDVXBEPPOCZ-AWNIVKPZSA-N
MW253.39 g/mol
LogP1.05
Rot. Bonds4

About (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one

(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 164740043) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID164740043
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESC/C(=C\CN(C)C)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H27N3O/c1-12(2)16-8-10-17(11-9-16)14(18)13(3)6-7-15(4)5/h6,12H,7-11H2,1-5H3/b13-6+
InChIKeyLPBFDVXBEPPOCZ-AWNIVKPZSA-N
XLogP1.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.05
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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Related Compounds

(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165387
2-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 59553868
1-(4-acetylpiperazin-1-yl)-2-methylpent-2-en-1-one
CID 71897559
ethane;2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 145315809
3-amino-2-methoxy-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 106111361
(4E,8E,12E)-5,9,13,17-tetramethyl-1-(4-propan-2-ylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
CID 24842201
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 43585221
N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
2,3-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 176724089
2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855
4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 58450079

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (CID 164740043) is (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is C/C(=C\CN(C)C)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is LPBFDVXBEPPOCZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(2)16-8-10-17(11-9-16)14(18)13(3)6-7-15(4)5/h6,12H,7-11H2,1-5H3/b13-6+.
What are the key properties of (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 253.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 164740043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).