4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

C17H23N3O4 — CID 56802461

IUPAC4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN(CC(C)O)CC1
InChIInChI=1S/C17H23N3O4/c1-13(21)11-19-5-7-20(8-6-19)17(22)12-24-15-4-3-14(10-18)9-16(15)23-2/h3-4,9,13,21H,5-8,11-12H2,1-2H3
InChIKeyISLYYWXDPLNNED-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.47
Rot. Bonds6

About 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 56802461) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID56802461
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCN(CC(C)O)CC1
InChIInChI=1S/C17H23N3O4/c1-13(21)11-19-5-7-20(8-6-19)17(22)12-24-15-4-3-14(10-18)9-16(15)23-2/h3-4,9,13,21H,5-8,11-12H2,1-2H3
InChIKeyISLYYWXDPLNNED-UHFFFAOYSA-N
XLogP0.47
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
3-methoxy-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]benzonitrile
CID 51074220
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
4-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 30798448
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
CID 86965897
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
2-(2-ethylphenoxy)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95606814
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile (CID 56802461) is 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCN(CC(C)O)CC1.
What is the InChIKey of 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is ISLYYWXDPLNNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(21)11-19-5-7-20(8-6-19)17(22)12-24-15-4-3-14(10-18)9-16(15)23-2/h3-4,9,13,21H,5-8,11-12H2,1-2H3.
What are the key properties of 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 333.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 56802461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).