N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide

C22H24N4O5 — CID 5302171

IUPACN-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H24N4O5/c1-15-8-10-16(11-9-15)24-21(29)20(28)23-12-5-13-25(2)19(27)14-26-17-6-3-4-7-18(17)31-22(26)30/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNKTFOCYACLKJRA-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.51
Rot. Bonds7

About N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide

N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide (PubChem CID 5302171) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide
PubChem CID5302171
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC NameN-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCCCN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H24N4O5/c1-15-8-10-16(11-9-15)24-21(29)20(28)23-12-5-13-25(2)19(27)14-26-17-6-3-4-7-18(17)31-22(26)30/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNKTFOCYACLKJRA-UHFFFAOYSA-N
XLogP1.51
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 20981791
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808848
N-[3-[benzyl(methyl)amino]propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4244209
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-[4-(dimethylsulfamoyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 2579264
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
N-(6-hydroxyhexyl)-N'-(4-methylphenyl)oxamide
CID 103917957
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46576586
N-(4-hydroxypentyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 107299698
N-[2-[di(propan-2-yl)amino]ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 46522148

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide (CID 5302171) is N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCCCN(C)C(=O)Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is NKTFOCYACLKJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-15-8-10-16(11-9-15)24-21(29)20(28)23-12-5-13-25(2)19(27)14-26-17-6-3-4-7-18(17)31-22(26)30/h3-4,6-11H,5,12-14H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide?
N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 424.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 5302171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).