2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

C18H22N2O3 — CID 6213499

IUPAC2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCCCC2)ccc1OCC#N
InChIInChI=1S/C18H22N2O3/c1-22-17-14-15(6-8-16(17)23-13-10-19)7-9-18(21)20-11-4-2-3-5-12-20/h6-9,14H,2-5,11-13H2,1H3/b9-7+
InChIKeySZAGFFMUVDCGCM-VQHVLOKHSA-N
MW314.39 g/mol
LogP3.01
Rot. Bonds5

About 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 6213499) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID6213499
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCCCC2)ccc1OCC#N
InChIInChI=1S/C18H22N2O3/c1-22-17-14-15(6-8-16(17)23-13-10-19)7-9-18(21)20-11-4-2-3-5-12-20/h6-9,14H,2-5,11-13H2,1H3/b9-7+
InChIKeySZAGFFMUVDCGCM-VQHVLOKHSA-N
XLogP3.01
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378
2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 46588653
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 6213499) is 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCCCCC2)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is SZAGFFMUVDCGCM-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-17-14-15(6-8-16(17)23-13-10-19)7-9-18(21)20-11-4-2-3-5-12-20/h6-9,14H,2-5,11-13H2,1H3/b9-7+.
What are the key properties of 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 6213499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).