2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C21H17ClN4O — CID 3899909

IUPAC2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1ccc(Cl)cc1C=C1C(C)=C(C#N)c2nc(N)c(C#N)c(C)c21
InChIInChI=1S/C21H17ClN4O/c1-4-27-18-6-5-14(22)7-13(18)8-15-11(2)16(9-23)20-19(15)12(3)17(10-24)21(25)26-20/h5-8H,4H2,1-3H3,(H2,25,26)
InChIKeyDTJLSPQFKVIQBJ-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.75
Rot. Bonds3

About 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 3899909) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID3899909
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1ccc(Cl)cc1C=C1C(C)=C(C#N)c2nc(N)c(C#N)c(C)c21
InChIInChI=1S/C21H17ClN4O/c1-4-27-18-6-5-14(22)7-13(18)8-15-11(2)16(9-23)20-19(15)12(3)17(10-24)21(25)26-20/h5-8H,4H2,1-3H3,(H2,25,26)
InChIKeyDTJLSPQFKVIQBJ-UHFFFAOYSA-N
XLogP4.75
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 990162
methyl 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 1082925
methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 3153444
2-amino-5-[(2,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 1082923
2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135856348
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-5-bromo-2-ethoxyphenoxy]acetic acid
CID 171989409
(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 5439598
2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135822989
(5Z)-2-amino-4,6-dimethyl-5-[(2-methylphenyl)methylidene]cyclopenta[b]pyridine-3,7-dicarbonitrile
CID 919864
2-amino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3156677
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 990150

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 3899909) is 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CCOc1ccc(Cl)cc1C=C1C(C)=C(C#N)c2nc(N)c(C#N)c(C)c21.
What is the InChIKey of 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is DTJLSPQFKVIQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-4-27-18-6-5-14(22)7-13(18)8-15-11(2)16(9-23)20-19(15)12(3)17(10-24)21(25)26-20/h5-8H,4H2,1-3H3,(H2,25,26).
What are the key properties of 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 3899909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).