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

C15H17ClN4O2 — CID 580547

IUPACN'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O2/c16-13-4-2-12(3-5-13)10-19-15(22)14(21)18-6-1-8-20-9-7-17-11-20/h2-5,7,9,11H,1,6,8,10H2,(H,18,21)(H,19,22)
InChIKeyRLEXROMMPNVAOS-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.36
Rot. Bonds6

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

N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 580547) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID580547
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O2/c16-13-4-2-12(3-5-13)10-19-15(22)14(21)18-6-1-8-20-9-7-17-11-20/h2-5,7,9,11H,1,6,8,10H2,(H,18,21)(H,19,22)
InChIKeyRLEXROMMPNVAOS-UHFFFAOYSA-N
XLogP1.36
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.36
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'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 580547) is N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide is O=C(NCCCn1ccnc1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is RLEXROMMPNVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c16-13-4-2-12(3-5-13)10-19-15(22)14(21)18-6-1-8-20-9-7-17-11-20/h2-5,7,9,11H,1,6,8,10H2,(H,18,21)(H,19,22).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 320.78 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 580547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).