2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile

C22H27N3O3 — CID 42958425

IUPAC2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile
SMILESCCOc1ccc(C(CNc2ccccc2C#N)N2CCOCC2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-3-28-21-9-8-17(14-22(21)26-2)20(25-10-12-27-13-11-25)16-24-19-7-5-4-6-18(19)15-23/h4-9,14,20,24H,3,10-13,16H2,1-2H3
InChIKeyPKOKOZQPVFMHTH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.45
Rot. Bonds8

About 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile

2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile (PubChem CID 42958425) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile
PubChem CID42958425
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile
SMILESCCOc1ccc(C(CNc2ccccc2C#N)N2CCOCC2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-3-28-21-9-8-17(14-22(21)26-2)20(25-10-12-27-13-11-25)16-24-19-7-5-4-6-18(19)15-23/h4-9,14,20,24H,3,10-13,16H2,1-2H3
InChIKeyPKOKOZQPVFMHTH-UHFFFAOYSA-N
XLogP3.45
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 26012673
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]-4-ethylbenzamide
CID 8893146
N-[1-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24647913
N-[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 18168079
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethoxy-4-propoxybenzamide
CID 29359882
N-[3-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]-3-methylbenzamide
CID 24647897
N-[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 24647895
4-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]butanamide
CID 46472197
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
CID 56505286
N-[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 45354263
1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
CID 47012803

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile?
The IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile (CID 42958425) is 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile is CCOc1ccc(C(CNc2ccccc2C#N)N2CCOCC2)cc1OC.
What is the InChIKey of 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile?
The InChIKey is PKOKOZQPVFMHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-28-21-9-8-17(14-22(21)26-2)20(25-10-12-27-13-11-25)16-24-19-7-5-4-6-18(19)15-23/h4-9,14,20,24H,3,10-13,16H2,1-2H3.
What are the key properties of 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile?
2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-3-methoxyphenyl)-2-morpholin-4-ylethyl]amino]benzonitrile is sourced from PubChem (CID 42958425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).