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

C16H20N4O3 — CID 2958937

IUPACN-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O3/c1-23-14-5-3-13(4-6-14)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)
InChIKeyMXWDCCUDPYGWTI-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.71
Rot. Bonds7

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

N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 2958937) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
PubChem CID2958937
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C16H20N4O3/c1-23-14-5-3-13(4-6-14)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)
InChIKeyMXWDCCUDPYGWTI-UHFFFAOYSA-N
XLogP0.71
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methyl]oxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide (CID 2958937) is N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is MXWDCCUDPYGWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-23-14-5-3-13(4-6-14)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-methoxyphenyl)methyl]oxamide?
N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 316.36 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-N'-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 2958937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).