2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide

C24H27N3O3 — CID 15396502

IUPAC2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide
SMILESC#CCCNC(=O)Cc1cc(CC(=O)NCCC#C)cc(CC(=O)NCCC#C)c1
InChIInChI=1S/C24H27N3O3/c1-4-7-10-25-22(28)16-19-13-20(17-23(29)26-11-8-5-2)15-21(14-19)18-24(30)27-12-9-6-3/h1-3,13-15H,7-12,16-18H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIKHNEYXHUHJMEC-UHFFFAOYSA-N
MW405.50 g/mol
LogP0.73
Rot. Bonds12

About 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide

2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide (PubChem CID 15396502) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide.

Molecular Properties

Compound Name2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide
PubChem CID15396502
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide
SMILESC#CCCNC(=O)Cc1cc(CC(=O)NCCC#C)cc(CC(=O)NCCC#C)c1
InChIInChI=1S/C24H27N3O3/c1-4-7-10-25-22(28)16-19-13-20(17-23(29)26-11-8-5-2)15-21(14-19)18-24(30)27-12-9-6-3/h1-3,13-15H,7-12,16-18H2,(H,25,28)(H,26,29)(H,27,30)
InChIKeyIKHNEYXHUHJMEC-UHFFFAOYSA-N
XLogP0.73
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide?
The IUPAC name of 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide (CID 15396502) is 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide.
What is the SMILES notation for 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide?
The canonical SMILES for 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide is C#CCCNC(=O)Cc1cc(CC(=O)NCCC#C)cc(CC(=O)NCCC#C)c1.
What is the InChIKey of 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide?
The InChIKey is IKHNEYXHUHJMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-7-10-25-22(28)16-19-13-20(17-23(29)26-11-8-5-2)15-21(14-19)18-24(30)27-12-9-6-3/h1-3,13-15H,7-12,16-18H2,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide?
2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide has a molecular weight of 405.50 g/mol, XLogP of 0.73, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(but-3-ynylamino)-2-oxoethyl]phenyl]-N-but-3-ynylacetamide is sourced from PubChem (CID 15396502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).