2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile

C26H29N3O4 — CID 36560540

IUPAC2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)ccc1OCC#N
InChIInChI=1S/C26H29N3O4/c1-26(2,21-7-5-4-6-8-21)25(31)29-16-14-28(15-17-29)24(30)12-10-20-9-11-22(33-18-13-27)23(19-20)32-3/h4-12,19H,14-18H2,1-3H3/b12-10+
InChIKeyMHWXFXZPSVHLSE-ZRDIBKRKSA-N
MW447.54 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 36560540) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID36560540
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)ccc1OCC#N
InChIInChI=1S/C26H29N3O4/c1-26(2,21-7-5-4-6-8-21)25(31)29-16-14-28(15-17-29)24(30)12-10-20-9-11-22(33-18-13-27)23(19-20)32-3/h4-12,19H,14-18H2,1-3H3/b12-10+
InChIKeyMHWXFXZPSVHLSE-ZRDIBKRKSA-N
XLogP3.26
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.26
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

2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
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
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(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-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 36560540) is 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is MHWXFXZPSVHLSE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-26(2,21-7-5-4-6-8-21)25(31)29-16-14-28(15-17-29)24(30)12-10-20-9-11-22(33-18-13-27)23(19-20)32-3/h4-12,19H,14-18H2,1-3H3/b12-10+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 447.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 36560540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).