4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile

C21H23ClN2O3 — CID 11417804

IUPAC4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIInChI=1S/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3
InChIKeySWEABPZSFFELQC-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.89
Rot. Bonds7

About 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile

4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile (PubChem CID 11417804) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile
PubChem CID11417804
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1
InChIInChI=1S/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3
InChIKeySWEABPZSFFELQC-UHFFFAOYSA-N
XLogP3.89
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile (CID 11417804) is 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC1CN(Cc2ccc(Cl)cc2)CCO1.
What is the InChIKey of 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile?
The InChIKey is SWEABPZSFFELQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-25-21-11-17(12-23)5-8-20(21)27-15-19-14-24(9-10-26-19)13-16-3-6-18(22)7-4-16/h3-8,11,19H,2,9-10,13-15H2,1H3.
What are the key properties of 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile?
4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile has a molecular weight of 386.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 11417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).