1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine

C24H25N4O2+ — CID 163830432

IUPAC1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
SMILESCCC[n+]1cccc(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)c1N
InChIInChI=1S/C24H24N4O2/c1-2-13-28-14-5-6-21(24(28)25)22-16-20(27-30-22)15-18-8-10-19(11-9-18)17-29-23-7-3-4-12-26-23/h3-12,14,16,25H,2,13,15,17H2,1H3/p+1
InChIKeyODFHBHJVKBAPRP-UHFFFAOYSA-O
MW401.49 g/mol
LogP4.19
Rot. Bonds8

About 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine

1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine (PubChem CID 163830432) has the molecular formula C24H25N4O2+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
PubChem CID163830432
Molecular FormulaC24H25N4O2+
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC Name1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
SMILESCCC[n+]1cccc(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)c1N
InChIInChI=1S/C24H24N4O2/c1-2-13-28-14-5-6-21(24(28)25)22-16-20(27-30-22)15-18-8-10-19(11-9-18)17-29-23-7-3-4-12-26-23/h3-12,14,16,25H,2,13,15,17H2,1H3/p+1
InChIKeyODFHBHJVKBAPRP-UHFFFAOYSA-O
XLogP4.19
TPSA78.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine with MolForge

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Launch Full Analysis

Related Compounds

[2-amino-3-[3-[(4-phenylmethoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138682168
3-[3-[[4-(phenoxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255496
[2-amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphite
CID 155736628
[2-amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138721166
[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 155736870
3-[3-[(4-pyridin-2-ylphenyl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682184
3-[3-[(4-phenoxyphenyl)methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 67130843
tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate
CID 143825626
tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate
CID 142704203
[2-amino-3-[3-[[6-[(4-methyl-1,3-thiazol-2-yl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl methyl hydrogen phosphate
CID 170220721
[2-amino-3-[3-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138720924
[2-amino-3-[3-[[4-[(2-fluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 155736614

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine?
The IUPAC name of 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine (CID 163830432) is 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine.
What is the SMILES notation for 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine?
The canonical SMILES for 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine is CCC[n+]1cccc(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)c1N.
What is the InChIKey of 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine?
The InChIKey is ODFHBHJVKBAPRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N4O2/c1-2-13-28-14-5-6-21(24(28)25)22-16-20(27-30-22)15-18-8-10-19(11-9-18)17-29-23-7-3-4-12-26-23/h3-12,14,16,25H,2,13,15,17H2,1H3/p+1.
What are the key properties of 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine?
1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine has a molecular weight of 401.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine is sourced from PubChem (CID 163830432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).