(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

C14H19NO2 — CID 874177

IUPAC(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCCCC2)o1
InChIInChI=1S/C14H19NO2/c1-12-6-7-13(17-12)8-9-14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3/b9-8+
InChIKeyXSJWUXZZSKQSRS-CMDGGOBGSA-N
MW233.31 g/mol
LogP3.00
Rot. Bonds2

About (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 874177) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID874177
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCCCC2)o1
InChIInChI=1S/C14H19NO2/c1-12-6-7-13(17-12)8-9-14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3/b9-8+
InChIKeyXSJWUXZZSKQSRS-CMDGGOBGSA-N
XLogP3.00
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
(E)-3-(5-methylfuran-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 31421152
(E)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
3-[5-(4-fluorophenyl)furan-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 4094225
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 3839814

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 874177) is (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCCCC2)o1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is XSJWUXZZSKQSRS-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NO2/c1-12-6-7-13(17-12)8-9-14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3/b9-8+.
What are the key properties of (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 233.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 874177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).