5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine

C22H41N3O3 — CID 142289009

IUPAC5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine
SMILESCC.CCN1CCCC1.CNC(=O)c1cc(CCCCN)cc(OC)c1OC
InChIInChI=1S/C14H22N2O3.C6H13N.C2H6/c1-16-14(17)11-8-10(6-4-5-7-15)9-12(18-2)13(11)19-3;1-2-7-5-3-4-6-7;1-2/h8-9H,4-7,15H2,1-3H3,(H,16,17);2-6H2,1H3;1-2H3
InChIKeyNEMACSTWPPQNPR-UHFFFAOYSA-N
MW395.59 g/mol
LogP3.47
Rot. Bonds8

About 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine

5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine (PubChem CID 142289009) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine.

Molecular Properties

Compound Name5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine
PubChem CID142289009
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Name5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine
SMILESCC.CCN1CCCC1.CNC(=O)c1cc(CCCCN)cc(OC)c1OC
InChIInChI=1S/C14H22N2O3.C6H13N.C2H6/c1-16-14(17)11-8-10(6-4-5-7-15)9-12(18-2)13(11)19-3;1-2-7-5-3-4-6-7;1-2/h8-9H,4-7,15H2,1-3H3,(H,16,17);2-6H2,1H3;1-2H3
InChIKeyNEMACSTWPPQNPR-UHFFFAOYSA-N
XLogP3.47
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine?
The IUPAC name of 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine (CID 142289009) is 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine.
What is the SMILES notation for 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine?
The canonical SMILES for 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine is CC.CCN1CCCC1.CNC(=O)c1cc(CCCCN)cc(OC)c1OC.
What is the InChIKey of 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine?
The InChIKey is NEMACSTWPPQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C6H13N.C2H6/c1-16-14(17)11-8-10(6-4-5-7-15)9-12(18-2)13(11)19-3;1-2-7-5-3-4-6-7;1-2/h8-9H,4-7,15H2,1-3H3,(H,16,17);2-6H2,1H3;1-2H3.
What are the key properties of 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine?
5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine has a molecular weight of 395.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2,3-dimethoxy-N-methylbenzamide;ethane;1-ethylpyrrolidine is sourced from PubChem (CID 142289009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).