N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

C21H29N2O3+ — CID 9050377

IUPACN-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
SMILESO=C(COc1ccc2oc3c(c2c1)CCCC3)NCCC[NH+]1CCCC1
InChIInChI=1S/C21H28N2O3/c24-21(22-10-5-13-23-11-3-4-12-23)15-25-16-8-9-20-18(14-16)17-6-1-2-7-19(17)26-20/h8-9,14H,1-7,10-13,15H2,(H,22,24)/p+1
InChIKeyXPARSDNBYCKSAB-UHFFFAOYSA-O
MW357.47 g/mol
LogP1.88
Rot. Bonds7

About N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide

N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (PubChem CID 9050377) has the molecular formula C21H29N2O3+ and a molecular weight of 357.47 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
PubChem CID9050377
Molecular FormulaC21H29N2O3+
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC NameN-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
SMILESO=C(COc1ccc2oc3c(c2c1)CCCC3)NCCC[NH+]1CCCC1
InChIInChI=1S/C21H28N2O3/c24-21(22-10-5-13-23-11-3-4-12-23)15-25-16-8-9-20-18(14-16)17-6-1-2-7-19(17)26-20/h8-9,14H,1-7,10-13,15H2,(H,22,24)/p+1
InChIKeyXPARSDNBYCKSAB-UHFFFAOYSA-O
XLogP1.88
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?
The IUPAC name of N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide (CID 9050377) is N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?
The canonical SMILES for N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is O=C(COc1ccc2oc3c(c2c1)CCCC3)NCCC[NH+]1CCCC1.
What is the InChIKey of N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?
The InChIKey is XPARSDNBYCKSAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O3/c24-21(22-10-5-13-23-11-3-4-12-23)15-25-16-8-9-20-18(14-16)17-6-1-2-7-19(17)26-20/h8-9,14H,1-7,10-13,15H2,(H,22,24)/p+1.
What are the key properties of N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide?
N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide has a molecular weight of 357.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ium-1-ylpropyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide is sourced from PubChem (CID 9050377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).