2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate

C24H21N5O3 — CID 91415868

IUPAC2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate
SMILESN#Cc1c(N)nc(OCCOC(=O)C(N)Cc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29)
InChIKeyAVPOAFTUNBVAIC-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.57
Rot. Bonds8

About 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate (PubChem CID 91415868) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate
PubChem CID91415868
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate
SMILESN#Cc1c(N)nc(OCCOC(=O)C(N)Cc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29)
InChIKeyAVPOAFTUNBVAIC-UHFFFAOYSA-N
XLogP2.57
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-2-amino-3-phenylpropanoate
CID 12972735
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 91251036
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-methoxyethyl (2R)-2-amino-3-phenylpropanoate
CID 104902257
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
2-amino-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-phenylpyridine-3,5-dicarbonitrile
CID 142660344
cyanomethyl (2S)-2-amino-3-phenylpropanoate
CID 54189157
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate?
The IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate (CID 91415868) is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate?
The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate is N#Cc1c(N)nc(OCCOC(=O)C(N)Cc2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate?
The InChIKey is AVPOAFTUNBVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c25-14-18-21(17-9-5-2-6-10-17)19(15-26)23(29-22(18)28)31-11-12-32-24(30)20(27)13-16-7-3-1-4-8-16/h1-10,20H,11-13,27H2,(H2,28,29).
What are the key properties of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate?
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate has a molecular weight of 427.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)oxy]ethyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 91415868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).