N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C23H29FN4O5 — CID 3205166

IUPACN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C23H29FN4O5/c1-32-15-13-26-23(31)22(17-6-8-18(24)9-7-17)28(14-16-33-2)21(30)11-10-20(29)27-19-5-3-4-12-25-19/h3-9,12,22H,10-11,13-16H2,1-2H3,(H,26,31)(H,25,27,29)
InChIKeyNYULLTSEJPONTM-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.92
Rot. Bonds13

About N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205166) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205166
Molecular FormulaC23H29FN4O5
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C23H29FN4O5/c1-32-15-13-26-23(31)22(17-6-8-18(24)9-7-17)28(14-16-33-2)21(30)11-10-20(29)27-19-5-3-4-12-25-19/h3-9,12,22H,10-11,13-16H2,1-2H3,(H,26,31)(H,25,27,29)
InChIKeyNYULLTSEJPONTM-UHFFFAOYSA-N
XLogP1.92
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.92
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'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 3205166) is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(CCOC)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is NYULLTSEJPONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-32-15-13-26-23(31)22(17-6-8-18(24)9-7-17)28(14-16-33-2)21(30)11-10-20(29)27-19-5-3-4-12-25-19/h3-9,12,22H,10-11,13-16H2,1-2H3,(H,26,31)(H,25,27,29).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 460.51 g/mol, XLogP of 1.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).