2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-

C10H17NO — CID 21118359

IUPAC(E)-2-methyl-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C=C(\C)/C(=O)N1CCCCC1
InChIInChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+
InChIKeyAASUNBIGKXSKNF-YCRREMRBSA-N
MW167.25 g/mol
LogP1.80
Rot. Bonds1

About 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-

2-Buten-1-one, 2-methyl-1-(1-piperidinyl)- (PubChem CID 21118359) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (E)-2-methyl-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-
PubChem CID21118359
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(E)-2-methyl-1-piperidin-1-ylbut-2-en-1-one
SMILESC/C=C(\C)/C(=O)N1CCCCC1
InChIInChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+
InChIKeyAASUNBIGKXSKNF-YCRREMRBSA-N
XLogP1.80
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity190

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(2-methyl-1-oxo-2-butenyl)-
CID 108247
Piperidine, 1-(1-oxo-2,4-hexadienyl)-
CID 5368937
1-(1-Oxobut-2-enyl)piperidine
CID 5372413
n-Methacryloylpiperidine
CID 3070236
N-butyl-3-methyl-2,5-dihydro-2-pyrrolone
CID 13331586
But-2-enamide, N,N-dibutyl-3-methyl-
CID 234948
1-(1-Piperidinyl)-2-buten-1-one
CID 107435
(E)-4,4,4-trifluoro-3-methyl-1-piperidin-1-ylbut-2-en-1-one
CID 6372485
(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
CID 118500968
(E)-4-fluoro-1-(4-methylpiperidin-1-yl)but-2-en-1-one
CID 166466093
(E)-4-fluoro-1-[(3S)-3-methylpiperidin-1-yl]but-2-en-1-one
CID 171749489
1-(2-Fluoropiperidin-1-yl)-2-methylprop-2-en-1-one
CID 172213262

Frequently Asked Questions

What is the IUPAC name of 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-?
The IUPAC name of 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)- (CID 21118359) is (E)-2-methyl-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-?
The canonical SMILES for 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)- is C/C=C(\C)/C(=O)N1CCCCC1.
What is the InChIKey of 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-?
The InChIKey is AASUNBIGKXSKNF-YCRREMRBSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-9(2)10(12)11-7-5-4-6-8-11/h3H,4-8H2,1-2H3/b9-3+.
What are the key properties of 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-?
2-Buten-1-one, 2-methyl-1-(1-piperidinyl)- has a molecular weight of 167.25 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)- is sourced from PubChem (CID 21118359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).