N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

C27H28N4O5 — CID 644920

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C27H28N4O5/c32-25(30-24-8-4-5-14-28-24)11-12-27(34)31(21-9-10-22-23(18-21)36-17-16-35-22)19-26(33)29-15-13-20-6-2-1-3-7-20/h1-10,14,18H,11-13,15-17,19H2,(H,29,33)(H,28,30,32)
InChIKeyPTHQKINDDMDHMB-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.96
Rot. Bonds10

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 644920) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID644920
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESO=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1
InChIInChI=1S/C27H28N4O5/c32-25(30-24-8-4-5-14-28-24)11-12-27(34)31(21-9-10-22-23(18-21)36-17-16-35-22)19-26(33)29-15-13-20-6-2-1-3-7-20/h1-10,14,18H,11-13,15-17,19H2,(H,29,33)(H,28,30,32)
InChIKeyPTHQKINDDMDHMB-UHFFFAOYSA-N
XLogP2.96
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 644920) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc2c(c1)OCCO2)NCCc1ccccc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is PTHQKINDDMDHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c32-25(30-24-8-4-5-14-28-24)11-12-27(34)31(21-9-10-22-23(18-21)36-17-16-35-22)19-26(33)29-15-13-20-6-2-1-3-7-20/h1-10,14,18H,11-13,15-17,19H2,(H,29,33)(H,28,30,32).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 488.54 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-oxo-2-(2-phenylethylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 644920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).