1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

C21H25N5O2 — CID 22563300

IUPAC1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccccc1-c1cccc(NCCNCC(=O)N2CCCC2C#N)n1
InChIInChI=1S/C21H25N5O2/c1-28-19-9-3-2-7-17(19)18-8-4-10-20(25-18)24-12-11-23-15-21(27)26-13-5-6-16(26)14-22/h2-4,7-10,16,23H,5-6,11-13,15H2,1H3,(H,24,25)
InChIKeyLZELXMUSWGUSDD-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds8

About 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 22563300) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID22563300
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccccc1-c1cccc(NCCNCC(=O)N2CCCC2C#N)n1
InChIInChI=1S/C21H25N5O2/c1-28-19-9-3-2-7-17(19)18-8-4-10-20(25-18)24-12-11-23-15-21(27)26-13-5-6-16(26)14-22/h2-4,7-10,16,23H,5-6,11-13,15H2,1H3,(H,24,25)
InChIKeyLZELXMUSWGUSDD-UHFFFAOYSA-N
XLogP2.27
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 22563300) is 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is COc1ccccc1-c1cccc(NCCNCC(=O)N2CCCC2C#N)n1.
What is the InChIKey of 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LZELXMUSWGUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-28-19-9-3-2-7-17(19)18-8-4-10-20(25-18)24-12-11-23-15-21(27)26-13-5-6-16(26)14-22/h2-4,7-10,16,23H,5-6,11-13,15H2,1H3,(H,24,25).
What are the key properties of 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[6-(2-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 22563300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).