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

C14H19NO2 — CID 874176

IUPAC1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=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
InChIKeyXSJWUXZZSKQSRS-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.00
Rot. Bonds2

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

1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 874176) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID874176
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=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
InChIKeyXSJWUXZZSKQSRS-UHFFFAOYSA-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

1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 6223967
3,5-Dimethyl-1-[3-(5-methyl-2-furyl)acryloyl]piperidine
CID 5865129
1-Ethyl-4-[3-(5-methyl-2-furyl)acryloyl]piperazine
CID 896582
N-cyclooctyl-3-(5-methyl-2-furyl)acrylamide
CID 898709
Ammonium, (2-(5-methyl-2-furyl)ethyl)trimethyl-, iodide
CID 215972
N-Ethyl-N,N-dimethyl-2-(5-methylfuran-2-yl)ethan-1-aminium iodide
CID 217449
(2E,4E)-5-(furan-2-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 147045454
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(E)-N,N-dimethyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 42636811
(E)-N,N-diethyl-3-(furan-2-yl)prop-2-enamide
CID 962770
1-(4-Acetyl-1,4-diazepan-1-yl)-3-(furan-2-yl)propan-1-one
CID 52387748
1-(2-Methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-2-one
CID 99834254

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 874176) is 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCCCCC2)o1.
What is the InChIKey of 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is XSJWUXZZSKQSRS-UHFFFAOYSA-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.
What are the key properties of 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one?
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 1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 874176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).