2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C17H20N2O2 — CID 75458959

IUPAC2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C17H20N2O2/c1-14-8-11-19(12-9-14)17(20)7-4-15-2-5-16(6-3-15)21-13-10-18/h2-7,14H,8-9,11-13H2,1H3/b7-4+
InChIKeyRTMRLIGIGBKPKK-QPJJXVBHSA-N
MW284.36 g/mol
LogP2.86
Rot. Bonds4

About 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 75458959) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID75458959
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C17H20N2O2/c1-14-8-11-19(12-9-14)17(20)7-4-15-2-5-16(6-3-15)21-13-10-18/h2-7,14H,8-9,11-13H2,1H3/b7-4+
InChIKeyRTMRLIGIGBKPKK-QPJJXVBHSA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 170899876
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
2-[4-[(E)-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 24504566
N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073293
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 75458959) is 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is CC1CCN(C(=O)/C=C/c2ccc(OCC#N)cc2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is RTMRLIGIGBKPKK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14-8-11-19(12-9-14)17(20)7-4-15-2-5-16(6-3-15)21-13-10-18/h2-7,14H,8-9,11-13H2,1H3/b7-4+.
What are the key properties of 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 75458959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).