2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide

C16H20N4O4 — CID 3530922

IUPAC2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCCc2ccc([N+](=O)[O-])cc2)co1
InChIInChI=1S/C16H20N4O4/c1-2-3-13(17)16-19-14(10-24-16)15(21)18-9-8-11-4-6-12(7-5-11)20(22)23/h4-7,10,13H,2-3,8-9,17H2,1H3,(H,18,21)
InChIKeyXRPVEONRCNTEQP-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.36
Rot. Bonds8

About 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide

2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 3530922) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID3530922
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)NCCc2ccc([N+](=O)[O-])cc2)co1
InChIInChI=1S/C16H20N4O4/c1-2-3-13(17)16-19-14(10-24-16)15(21)18-9-8-11-4-6-12(7-5-11)20(22)23/h4-7,10,13H,2-3,8-9,17H2,1H3,(H,18,21)
InChIKeyXRPVEONRCNTEQP-UHFFFAOYSA-N
XLogP2.36
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminobutyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4996645
2-(1-aminopentyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3665798
2-(1-aminobutyl)-N-[2-(diethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 3866343
2-(1-aminobutyl)-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 3795383
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-[1-amino-2-(4-hydroxyphenyl)ethyl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3443916
2-(1-amino-2-phenylethyl)-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3856900
2-(1-aminopentyl)-N-[(4-aminophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3796337
2-(1-aminobutyl)-N-[(2-chlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3829499
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
2-(1-amino-3-methylbutyl)-N-butyl-1,3-oxazole-4-carboxamide
CID 3865890
2-(1-amino-2-phenylethyl)-N-(4-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 3798183

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 3530922) is 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is CCCC(N)c1nc(C(=O)NCCc2ccc([N+](=O)[O-])cc2)co1.
What is the InChIKey of 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XRPVEONRCNTEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-2-3-13(17)16-19-14(10-24-16)15(21)18-9-8-11-4-6-12(7-5-11)20(22)23/h4-7,10,13H,2-3,8-9,17H2,1H3,(H,18,21).
What are the key properties of 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-N-[2-(4-nitrophenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3530922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).