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

C18H26N2O3 — CID 111448288

IUPAC4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCCC(O)C1CCCCN1CCOc1ccc(C#N)cc1OC
InChIInChI=1S/C18H26N2O3/c1-3-16(21)15-6-4-5-9-20(15)10-11-23-17-8-7-14(13-19)12-18(17)22-2/h7-8,12,15-16,21H,3-6,9-11H2,1-2H3
InChIKeyVCRGEKAFNWEUQN-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.57
Rot. Bonds7

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

4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile (PubChem CID 111448288) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
PubChem CID111448288
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
SMILESCCC(O)C1CCCCN1CCOc1ccc(C#N)cc1OC
InChIInChI=1S/C18H26N2O3/c1-3-16(21)15-6-4-5-9-20(15)10-11-23-17-8-7-14(13-19)12-18(17)22-2/h7-8,12,15-16,21H,3-6,9-11H2,1-2H3
InChIKeyVCRGEKAFNWEUQN-UHFFFAOYSA-N
XLogP2.57
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile (CID 111448288) is 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile is CCC(O)C1CCCCN1CCOc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
The InChIKey is VCRGEKAFNWEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-16(21)15-6-4-5-9-20(15)10-11-23-17-8-7-14(13-19)12-18(17)22-2/h7-8,12,15-16,21H,3-6,9-11H2,1-2H3.
What are the key properties of 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile?
4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile has a molecular weight of 318.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1-hydroxypropyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 111448288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).