N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

C22H28N4O5 — CID 3205199

IUPACN'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C22H28N4O5/c1-3-31-18-9-5-4-8-17(18)26(16-21(28)24-14-15-30-2)22(29)12-11-20(27)25-19-10-6-7-13-23-19/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeySSXUMSAZZRZIFH-UHFFFAOYSA-N
MW428.49 g/mol
LogP1.99
Rot. Bonds12

About N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide

N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3205199) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3205199
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide
SMILESCCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C22H28N4O5/c1-3-31-18-9-5-4-8-17(18)26(16-21(28)24-14-15-30-2)22(29)12-11-20(27)25-19-10-6-7-13-23-19/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,23,25,27)
InChIKeySSXUMSAZZRZIFH-UHFFFAOYSA-N
XLogP1.99
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.99
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 N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide (CID 3205199) is N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is CCOc1ccccc1N(CC(=O)NCCOC)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is SSXUMSAZZRZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-3-31-18-9-5-4-8-17(18)26(16-21(28)24-14-15-30-2)22(29)12-11-20(27)25-19-10-6-7-13-23-19/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide?
N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 428.49 g/mol, XLogP of 1.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethoxyphenyl)-N'-[2-(2-methoxyethylamino)-2-oxoethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).