4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride

C21H29ClN2O5 — CID 110169493

IUPAC4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride
SMILESCOc1ccc(CCN(CCO)CCOc2ccc(C#N)cc2)cc1OC.Cl.O
InChIInChI=1S/C21H26N2O4.ClH.H2O/c1-25-20-8-5-17(15-21(20)26-2)9-10-23(11-13-24)12-14-27-19-6-3-18(16-22)4-7-19;;/h3-8,15,24H,9-14H2,1-2H3;1H;1H2
InChIKeyMPEADRRFADBMHG-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.09
Rot. Bonds11

About 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride

4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride (PubChem CID 110169493) has the molecular formula C21H29ClN2O5 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride
PubChem CID110169493
Molecular FormulaC21H29ClN2O5
Molecular Weight424.93 g/mol
Exact Mass424.18
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride
SMILESCOc1ccc(CCN(CCO)CCOc2ccc(C#N)cc2)cc1OC.Cl.O
InChIInChI=1S/C21H26N2O4.ClH.H2O/c1-25-20-8-5-17(15-21(20)26-2)9-10-23(11-13-24)12-14-27-19-6-3-18(16-22)4-7-19;;/h3-8,15,24H,9-14H2,1-2H3;1H;1H2
InChIKeyMPEADRRFADBMHG-UHFFFAOYSA-N
XLogP2.09
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7757349
2-[4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17213243
4-[[4-[3-[bis(2-hydroxyethyl)amino]propoxy]phenyl]diazenyl]benzonitrile
CID 102123938
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-prop-2-ynylprop-2-yn-1-amine
CID 146368826
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-[[4-[7-[bis(2-hydroxyethyl)amino]heptoxy]phenyl]diazenyl]benzonitrile
CID 102123942
4-[2-[2-(3,4-dimethoxyphenyl)ethyl-propylamino]ethyl]benzene-1,2-diamine
CID 10642093
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride?
The IUPAC name of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride (CID 110169493) is 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride.
What is the SMILES notation for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride?
The canonical SMILES for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride is COc1ccc(CCN(CCO)CCOc2ccc(C#N)cc2)cc1OC.Cl.O.
What is the InChIKey of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride?
The InChIKey is MPEADRRFADBMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH.H2O/c1-25-20-8-5-17(15-21(20)26-2)9-10-23(11-13-24)12-14-27-19-6-3-18(16-22)4-7-19;;/h3-8,15,24H,9-14H2,1-2H3;1H;1H2.
What are the key properties of 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride?
4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 2.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,4-dimethoxyphenyl)ethyl-(2-hydroxyethyl)amino]ethoxy]benzonitrile;hydrate;hydrochloride is sourced from PubChem (CID 110169493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).