2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate

C21H21ClN2O3 — CID 22413413

IUPAC2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate
SMILESCc1c(-c2ccccc2Cl)ccc(C(=O)OCCN2CCOCC2)c1C#N
InChIInChI=1S/C21H21ClN2O3/c1-15-16(17-4-2-3-5-20(17)22)6-7-18(19(15)14-23)21(25)27-13-10-24-8-11-26-12-9-24/h2-7H,8-13H2,1H3
InChIKeyXADGHPSKWFNYHZ-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.68
Rot. Bonds5

About 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate

2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate (PubChem CID 22413413) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate
PubChem CID22413413
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate
SMILESCc1c(-c2ccccc2Cl)ccc(C(=O)OCCN2CCOCC2)c1C#N
InChIInChI=1S/C21H21ClN2O3/c1-15-16(17-4-2-3-5-20(17)22)6-7-18(19(15)14-23)21(25)27-13-10-24-8-11-26-12-9-24/h2-7H,8-13H2,1H3
InChIKeyXADGHPSKWFNYHZ-UHFFFAOYSA-N
XLogP3.68
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-morpholin-4-ylethyl 2-iodobenzoate
CID 989917
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152
2-morpholin-4-ylethyl N-(3-cyano-5-ethyl-4-methylthiophen-2-yl)carbamate
CID 71168964
2-morpholin-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18967
ethyl 3-chloro-2-cyanobenzoate
CID 14696600
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
CID 71386007
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-morpholin-4-ylethyl 2-phenylacetate;hydrate;hydrochloride
CID 23622530
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate (CID 22413413) is 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate is Cc1c(-c2ccccc2Cl)ccc(C(=O)OCCN2CCOCC2)c1C#N.
What is the InChIKey of 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate?
The InChIKey is XADGHPSKWFNYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-15-16(17-4-2-3-5-20(17)22)6-7-18(19(15)14-23)21(25)27-13-10-24-8-11-26-12-9-24/h2-7H,8-13H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate?
2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate has a molecular weight of 384.86 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate is sourced from PubChem (CID 22413413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).