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

C24H24N2O4 — CID 41308928

IUPAC2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)ccc1OCC#N
InChIInChI=1S/C24H24N2O4/c1-29-22-17-18(7-9-21(22)30-16-13-25)8-10-23(27)26-14-11-20(12-15-26)24(28)19-5-3-2-4-6-19/h2-10,17,20H,11-12,14-16H2,1H3/b10-8+
InChIKeyNTSKIGDLETZJNS-CSKARUKUSA-N
MW404.47 g/mol
LogP3.73
Rot. Bonds7

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

2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 41308928) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
PubChem CID41308928
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)ccc1OCC#N
InChIInChI=1S/C24H24N2O4/c1-29-22-17-18(7-9-21(22)30-16-13-25)8-10-23(27)26-14-11-20(12-15-26)24(28)19-5-3-2-4-6-19/h2-10,17,20H,11-12,14-16H2,1H3/b10-8+
InChIKeyNTSKIGDLETZJNS-CSKARUKUSA-N
XLogP3.73
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
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-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile (CID 41308928) is 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccccc3)CC2)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is NTSKIGDLETZJNS-CSKARUKUSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-22-17-18(7-9-21(22)30-16-13-25)8-10-23(27)26-14-11-20(12-15-26)24(28)19-5-3-2-4-6-19/h2-10,17,20H,11-12,14-16H2,1H3/b10-8+.
What are the key properties of 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 404.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 41308928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).