4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile

C21H25ClN2O3 — CID 112841986

IUPAC4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
SMILESCCOc1c(Cl)cc(CN(CCOC)Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-4-27-21-19(22)11-18(12-20(21)26-3)15-24(9-10-25-2)14-17-7-5-16(13-23)6-8-17/h5-8,11-12H,4,9-10,14-15H2,1-3H3
InChIKeyCEUJLZPIIRUBGA-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.27
Rot. Bonds10

About 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile

4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile (PubChem CID 112841986) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
PubChem CID112841986
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile
SMILESCCOc1c(Cl)cc(CN(CCOC)Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-4-27-21-19(22)11-18(12-20(21)26-3)15-24(9-10-25-2)14-17-7-5-16(13-23)6-8-17/h5-8,11-12H,4,9-10,14-15H2,1-3H3
InChIKeyCEUJLZPIIRUBGA-UHFFFAOYSA-N
XLogP4.27
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[ethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 65344165
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methoxy-N-(thiophen-3-ylmethyl)ethanamine
CID 131942299
3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122028958
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
2-chloro-6-methoxy-4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]phenol
CID 82958065
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
CID 18154612
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119189491
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile (CID 112841986) is 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile is CCOc1c(Cl)cc(CN(CCOC)Cc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
The InChIKey is CEUJLZPIIRUBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-4-27-21-19(22)11-18(12-20(21)26-3)15-24(9-10-25-2)14-17-7-5-16(13-23)6-8-17/h5-8,11-12H,4,9-10,14-15H2,1-3H3.
What are the key properties of 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile?
4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile has a molecular weight of 388.90 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 112841986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).