3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid

C20H35N3O6 — CID 23724179

IUPAC3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid
SMILESCCCCOCCCNCc1cccn1CCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H33N3O2.C2H2O4/c1-2-3-13-22-14-5-7-19-17-18-6-4-8-21(18)10-9-20-11-15-23-16-12-20;3-1(4)2(5)6/h4,6,8,19H,2-3,5,7,9-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyTXHOQJVVICJCJA-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.27
Rot. Bonds12

About 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid

3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid (PubChem CID 23724179) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid
PubChem CID23724179
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid
SMILESCCCCOCCCNCc1cccn1CCN1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H33N3O2.C2H2O4/c1-2-3-13-22-14-5-7-19-17-18-6-4-8-21(18)10-9-20-11-15-23-16-12-20;3-1(4)2(5)6/h4,6,8,19H,2-3,5,7,9-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyTXHOQJVVICJCJA-UHFFFAOYSA-N
XLogP1.27
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid (CID 23724179) is 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid is CCCCOCCCNCc1cccn1CCN1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid?
The InChIKey is TXHOQJVVICJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.C2H2O4/c1-2-3-13-22-14-5-7-19-17-18-6-4-8-21(18)10-9-20-11-15-23-16-12-20;3-1(4)2(5)6/h4,6,8,19H,2-3,5,7,9-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid?
3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid has a molecular weight of 413.52 g/mol, XLogP of 1.27, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[1-(2-morpholin-4-ylethyl)pyrrol-2-yl]methyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 23724179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).