N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide

C17H28N4O3 — CID 578314

IUPACN-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide
SMILESCC(=O)NCCNC(=O)CCC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C17H28N4O3/c1-15(22)18-9-10-19-16(23)7-8-17(24)20(2)11-3-4-12-21-13-5-6-14-21/h5-14H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyJIIIVGPUHAUUSW-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.42
Rot. Bonds8

About N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide

N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide (PubChem CID 578314) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide
PubChem CID578314
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide
SMILESCC(=O)NCCNC(=O)CCC(=O)N(C)CC#CCN1CCCC1
InChIInChI=1S/C17H28N4O3/c1-15(22)18-9-10-19-16(23)7-8-17(24)20(2)11-3-4-12-21-13-5-6-14-21/h5-14H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyJIIIVGPUHAUUSW-UHFFFAOYSA-N
XLogP-0.42
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide?
The IUPAC name of N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide (CID 578314) is N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide.
What is the SMILES notation for N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide?
The canonical SMILES for N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide is CC(=O)NCCNC(=O)CCC(=O)N(C)CC#CCN1CCCC1.
What is the InChIKey of N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide?
The InChIKey is JIIIVGPUHAUUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-15(22)18-9-10-19-16(23)7-8-17(24)20(2)11-3-4-12-21-13-5-6-14-21/h5-14H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide?
N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide has a molecular weight of 336.44 g/mol, XLogP of -0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N'-methyl-N'-(4-pyrrolidin-1-ylbut-2-ynyl)butanediamide is sourced from PubChem (CID 578314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).