N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide

C14H20BrN3O2 — CID 47148089

IUPACN'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCN(C)C)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-10-9-11(5-6-12(10)15)17-14(20)13(19)16-7-4-8-18(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyPHTCNLKGLRVFRQ-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.76
Rot. Bonds5

About N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide

N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide (PubChem CID 47148089) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
PubChem CID47148089
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCN(C)C)ccc1Br
InChIInChI=1S/C14H20BrN3O2/c1-10-9-11(5-6-12(10)15)17-14(20)13(19)16-7-4-8-18(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyPHTCNLKGLRVFRQ-UHFFFAOYSA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-(4-bromo-3-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 108525873
N'-(3-chloro-4-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 7585404
N'-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]oxamide
CID 7585401
N'-(4-chloro-2-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47225106
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propyl]oxamide
CID 108515808
N-[3-(dimethylamino)propyl]-N'-(4-nitrophenyl)oxamide
CID 7584694
N'-(4-chloro-3-nitrophenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 108512751
N'-(4-fluoro-3-methylphenyl)-N-(3-hydroxypropyl)oxamide
CID 110933503
N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide
CID 2926820
N-[3-(dimethylamino)propyl]-N'-(4-iodo-2-methylphenyl)oxamide
CID 47225107
N-(4-bromo-3-methylphenyl)-N'-(2,5-dimethylphenyl)oxamide
CID 108531024
2-[2-[3-(dimethylamino)propylcarbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214234

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide (CID 47148089) is N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide is Cc1cc(NC(=O)C(=O)NCCCN(C)C)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide?
The InChIKey is PHTCNLKGLRVFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-9-11(5-6-12(10)15)17-14(20)13(19)16-7-4-8-18(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide?
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide has a molecular weight of 342.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide is sourced from PubChem (CID 47148089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).