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

C14H25N3O — CID 153292232

IUPAC(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/CNC2CC2)CC1
InChIInChI=1S/C14H25N3O/c1-12(2)16-8-10-17(11-9-16)14(18)4-3-7-15-13-5-6-13/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+
InChIKeyCIDXDICJCSWJOM-ONEGZZNKSA-N
MW251.37 g/mol
LogP0.85
Rot. Bonds5

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

(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 153292232) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID153292232
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(C)N1CCN(C(=O)/C=C/CNC2CC2)CC1
InChIInChI=1S/C14H25N3O/c1-12(2)16-8-10-17(11-9-16)14(18)4-3-7-15-13-5-6-13/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+
InChIKeyCIDXDICJCSWJOM-ONEGZZNKSA-N
XLogP0.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
CID 152978167
acetonitrile;(E)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;rhenium
CID 169128104
(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
CID 144509770
3-(cyclopropylamino)-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 54870177
(3aS,6R,6aR)-1-[4-(cyclopropylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 57164787
N-cyclopropyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 115579026
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
N-ethyl-1-propan-2-ylpiperidin-4-amine
CID 24692919
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587
(2R)-1-[(1-propan-2-ylpiperidin-4-yl)amino]propan-2-ol
CID 93033302
(4-methylpiperidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 90447182
2-(cyclopropylamino)-4-(4-propan-2-ylpiperazin-1-yl)butanamide
CID 63055622

Frequently Asked Questions

What is the IUPAC name of (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one (CID 153292232) is (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is CC(C)N1CCN(C(=O)/C=C/CNC2CC2)CC1.
What is the InChIKey of (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is CIDXDICJCSWJOM-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H25N3O/c1-12(2)16-8-10-17(11-9-16)14(18)4-3-7-15-13-5-6-13/h3-4,12-13,15H,5-11H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one?
(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 153292232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).