N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide

C25H28N4O4 — CID 3205223

IUPACN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)19-8-10-20(11-9-19)29(17-24(31)27-16-21-6-5-15-33-21)25(32)13-12-23(30)28-22-7-3-4-14-26-22/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyJYNYRSZUJNPXIS-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.87
Rot. Bonds10

About N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205223) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205223
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(2)19-8-10-20(11-9-19)29(17-24(31)27-16-21-6-5-15-33-21)25(32)13-12-23(30)28-22-7-3-4-14-26-22/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyJYNYRSZUJNPXIS-UHFFFAOYSA-N
XLogP3.87
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide (CID 3205223) is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide is CC(C)c1ccc(N(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is JYNYRSZUJNPXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18(2)19-8-10-20(11-9-19)29(17-24(31)27-16-21-6-5-15-33-21)25(32)13-12-23(30)28-22-7-3-4-14-26-22/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 448.52 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-(4-propan-2-ylphenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).