2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

C17H21N3O4 — CID 3671190

IUPAC2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C17H21N3O4/c1-2-3-4-12(18)17-20-13(9-22-17)16(21)19-8-11-5-6-14-15(7-11)24-10-23-14/h5-7,9,12H,2-4,8,10,18H2,1H3,(H,19,21)
InChIKeyDZPHSISIPGUCFN-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.52
Rot. Bonds7

About 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide

2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3671190) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID3671190
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C17H21N3O4/c1-2-3-4-12(18)17-20-13(9-22-17)16(21)19-8-11-5-6-14-15(7-11)24-10-23-14/h5-7,9,12H,2-4,8,10,18H2,1H3,(H,19,21)
InChIKeyDZPHSISIPGUCFN-UHFFFAOYSA-N
XLogP2.52
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide (CID 3671190) is 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is CCCCC(N)c1nc(C(=O)NCc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is DZPHSISIPGUCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-3-4-12(18)17-20-13(9-22-17)16(21)19-8-11-5-6-14-15(7-11)24-10-23-14/h5-7,9,12H,2-4,8,10,18H2,1H3,(H,19,21).
What are the key properties of 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide?
2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopentyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3671190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).