2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile

C22H20ClN3O2 — CID 133297549

IUPAC2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(C#N)c(Cl)c2)ccc1OCc1ccncc1
InChIInChI=1S/C22H20ClN3O2/c1-15(26-19-5-3-18(13-24)20(23)12-19)17-4-6-21(22(11-17)27-2)28-14-16-7-9-25-10-8-16/h3-12,15,26H,14H2,1-2H3
InChIKeyNXNDRPNNPRDEAH-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.37
Rot. Bonds7

About 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile

2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile (PubChem CID 133297549) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile
PubChem CID133297549
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(C#N)c(Cl)c2)ccc1OCc1ccncc1
InChIInChI=1S/C22H20ClN3O2/c1-15(26-19-5-3-18(13-24)20(23)12-19)17-4-6-21(22(11-17)27-2)28-14-16-7-9-25-10-8-16/h3-12,15,26H,14H2,1-2H3
InChIKeyNXNDRPNNPRDEAH-UHFFFAOYSA-N
XLogP5.37
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
5-chloro-2-methoxy-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55807881
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
4-ethoxy-3-methoxy-N-(1-pyridin-4-ylethyl)aniline
CID 43717339
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 51086161
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile (CID 133297549) is 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile is COc1cc(C(C)Nc2ccc(C#N)c(Cl)c2)ccc1OCc1ccncc1.
What is the InChIKey of 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile?
The InChIKey is NXNDRPNNPRDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-15(26-19-5-3-18(13-24)20(23)12-19)17-4-6-21(22(11-17)27-2)28-14-16-7-9-25-10-8-16/h3-12,15,26H,14H2,1-2H3.
What are the key properties of 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile?
2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile has a molecular weight of 393.87 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethylamino]benzonitrile is sourced from PubChem (CID 133297549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).