N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide

C16H20N4O2 — CID 3118074

IUPACN-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O2/c1-13-3-5-14(6-4-13)11-19-16(22)15(21)18-7-2-9-20-10-8-17-12-20/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyRNPSZYRAAKUFFQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.01
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide

N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide (PubChem CID 3118074) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide
PubChem CID3118074
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O2/c1-13-3-5-14(6-4-13)11-19-16(22)15(21)18-7-2-9-20-10-8-17-12-20/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyRNPSZYRAAKUFFQ-UHFFFAOYSA-N
XLogP1.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide (CID 3118074) is N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide?
The InChIKey is RNPSZYRAAKUFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-13-3-5-14(6-4-13)11-19-16(22)15(21)18-7-2-9-20-10-8-17-12-20/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide has a molecular weight of 300.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 3118074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).