4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

C23H36N2O4 — CID 155740710

IUPAC4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCC#Cc1ccc(C(=O)NCCOCCOCCOCCNCCC)cc1
InChIInChI=1S/C23H36N2O4/c1-3-5-6-7-21-8-10-22(11-9-21)23(26)25-14-16-28-18-20-29-19-17-27-15-13-24-12-4-2/h8-11,24H,3-5,12-20H2,1-2H3,(H,25,26)
InChIKeyKGUSLZCMIJERSV-UHFFFAOYSA-N
MW404.55 g/mol
LogP2.62
Rot. Bonds16

About 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 155740710) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID155740710
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCC#Cc1ccc(C(=O)NCCOCCOCCOCCNCCC)cc1
InChIInChI=1S/C23H36N2O4/c1-3-5-6-7-21-8-10-22(11-9-21)23(26)25-14-16-28-18-20-29-19-17-27-15-13-24-12-4-2/h8-11,24H,3-5,12-20H2,1-2H3,(H,25,26)
InChIKeyKGUSLZCMIJERSV-UHFFFAOYSA-N
XLogP2.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169214944
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-(3-methylbut-1-ynyl)benzamide
CID 142616395
4-methyl-N-[2-(2-propoxyethylamino)ethyl]benzamide
CID 106451707
4-cyano-N-[2-(propylamino)ethyl]benzamide
CID 55100867
4-(3-methylpent-1-ynyl)-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 170007842
4-butoxy-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 60654687
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
4-amino-N-[2-[2-[2-[2-(3-oxobutylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 156883008
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 155740710) is 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is CCCC#Cc1ccc(C(=O)NCCOCCOCCOCCNCCC)cc1.
What is the InChIKey of 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is KGUSLZCMIJERSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-3-5-6-7-21-8-10-22(11-9-21)23(26)25-14-16-28-18-20-29-19-17-27-15-13-24-12-4-2/h8-11,24H,3-5,12-20H2,1-2H3,(H,25,26).
What are the key properties of 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 404.55 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 155740710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).