4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile

C17H24N2O3 — CID 111448281

IUPAC4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCN1CCC(C(C)O)CC1
InChIInChI=1S/C17H24N2O3/c1-13(20)15-5-7-19(8-6-15)9-10-22-16-4-3-14(12-18)11-17(16)21-2/h3-4,11,13,15,20H,5-10H2,1-2H3
InChIKeyNYNSJJKVCQSKEC-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.04
Rot. Bonds6

About 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile

4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile (PubChem CID 111448281) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
PubChem CID111448281
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCN1CCC(C(C)O)CC1
InChIInChI=1S/C17H24N2O3/c1-13(20)15-5-7-19(8-6-15)9-10-22-16-4-3-14(12-18)11-17(16)21-2/h3-4,11,13,15,20H,5-10H2,1-2H3
InChIKeyNYNSJJKVCQSKEC-UHFFFAOYSA-N
XLogP2.04
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448288
3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 82888429
1-[1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl]ethanol
CID 103658614
4-[2-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 129480547
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-[3-[4-[3-(4-isocyano-2-methoxyphenoxy)propyl]piperazin-1-yl]propoxy]-3-methoxybenzonitrile
CID 58996563
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxybenzonitrile
CID 91656529
4-(1-bromoethyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 106838307
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile (CID 111448281) is 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCN1CCC(C(C)O)CC1.
What is the InChIKey of 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The InChIKey is NYNSJJKVCQSKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(20)15-5-7-19(8-6-15)9-10-22-16-4-3-14(12-18)11-17(16)21-2/h3-4,11,13,15,20H,5-10H2,1-2H3.
What are the key properties of 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile has a molecular weight of 304.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 111448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).