(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one

C17H30N2O2 — CID 144509486

IUPAC(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one
SMILESCCC(C)C1CCCN(C(=O)/C=C/CNC2CCOC2)C1
InChIInChI=1S/C17H30N2O2/c1-3-14(2)15-6-5-10-19(12-15)17(20)7-4-9-18-16-8-11-21-13-16/h4,7,14-16,18H,3,5-6,8-13H2,1-2H3/b7-4+
InChIKeyJGTYUUARCZSIOL-QPJJXVBHSA-N
MW294.44 g/mol
LogP2.21
Rot. Bonds6

About (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one

(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one (PubChem CID 144509486) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one
PubChem CID144509486
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one
SMILESCCC(C)C1CCCN(C(=O)/C=C/CNC2CCOC2)C1
InChIInChI=1S/C17H30N2O2/c1-3-14(2)15-6-5-10-19(12-15)17(20)7-4-9-18-16-8-11-21-13-16/h4,7,14-16,18H,3,5-6,8-13H2,1-2H3/b7-4+
InChIKeyJGTYUUARCZSIOL-QPJJXVBHSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
CID 144509770
methyl 3-butan-2-ylpiperidine-1-carboxylate
CID 171824675
methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
CID 123363006
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
CID 81046628
3-[1-[methyl(oxolan-3-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 82731394
(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 153292232
N-[(E)-but-2-enyl]oxolan-3-amine
CID 107899108
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one
CID 71208638
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one (CID 144509486) is (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one is CCC(C)C1CCCN(C(=O)/C=C/CNC2CCOC2)C1.
What is the InChIKey of (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one?
The InChIKey is JGTYUUARCZSIOL-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-3-14(2)15-6-5-10-19(12-15)17(20)7-4-9-18-16-8-11-21-13-16/h4,7,14-16,18H,3,5-6,8-13H2,1-2H3/b7-4+.
What are the key properties of (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one?
(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one is sourced from PubChem (CID 144509486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).