5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide

C18H22N2O3 — CID 54490680

IUPAC5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide
SMILESCOc1ccc(C=CC=CC(=O)NC2CCCNC(=O)C2)cc1
InChIInChI=1S/C18H22N2O3/c1-23-16-10-8-14(9-11-16)5-2-3-7-17(21)20-15-6-4-12-19-18(22)13-15/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyXVMUBRDBMXDUOT-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.05
Rot. Bonds5

About 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide

5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide (PubChem CID 54490680) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide
PubChem CID54490680
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide
SMILESCOc1ccc(C=CC=CC(=O)NC2CCCNC(=O)C2)cc1
InChIInChI=1S/C18H22N2O3/c1-23-16-10-8-14(9-11-16)5-2-3-7-17(21)20-15-6-4-12-19-18(22)13-15/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyXVMUBRDBMXDUOT-UHFFFAOYSA-N
XLogP2.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(2-oxoazepan-4-yl)benzamide
CID 19090438
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(2E,4E)-N-hydroxy-5-[4-(4-methoxyphenyl)phenyl]penta-2,4-dienamide
CID 42631047
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-N-cyclohexyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495781
1-cyclohexyl-3-[(E)-2-(4-methoxyphenyl)ethenyl]urea
CID 108907580
cyclopropylmethyl 5-(4-methoxyphenyl)penta-2,4-dienoate
CID 173461822
(E)-3-(4-ethoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82176955
(E)-N-cyclooctyl-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7962251

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide (CID 54490680) is 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide is COc1ccc(C=CC=CC(=O)NC2CCCNC(=O)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide?
The InChIKey is XVMUBRDBMXDUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-16-10-8-14(9-11-16)5-2-3-7-17(21)20-15-6-4-12-19-18(22)13-15/h2-3,5,7-11,15H,4,6,12-13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide?
5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide has a molecular weight of 314.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-(2-oxoazepan-4-yl)penta-2,4-dienamide is sourced from PubChem (CID 54490680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).