N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide

C16H23BrN2O2 — CID 126483485

IUPACN'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCCc1ccccc1CCCBr
InChIInChI=1S/C16H23BrN2O2/c1-18-15(20)16(21)19-12-5-4-9-13-7-2-3-8-14(13)10-6-11-17/h2-3,7-8H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyOGDUCRWZYVKUJN-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.20
Rot. Bonds8

About N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide

N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide (PubChem CID 126483485) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide
PubChem CID126483485
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC NameN'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NCCCCc1ccccc1CCCBr
InChIInChI=1S/C16H23BrN2O2/c1-18-15(20)16(21)19-12-5-4-9-13-7-2-3-8-14(13)10-6-11-17/h2-3,7-8H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
InChIKeyOGDUCRWZYVKUJN-UHFFFAOYSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[3-(3-hydroxyphenoxy)propyl]phenyl]butyl]-2-(methylamino)prop-2-enamide
CID 145375751
N-(3-hydroxypropyl)-N'-(2-propylphenyl)oxamide
CID 47224610
4-[2-(12-bromododecyl)phenyl]butanoic acid
CID 23352565
N-(3-bromopropyl)-3-(2-methylphenyl)propanamide
CID 62365536
N-methyl-2-[4-[2-[3-(2-morpholin-4-yl-2-oxoethoxy)propyl]phenyl]butylamino]prop-2-enamide
CID 145234854
N-butyl-N'-phenyloxamide
CID 2290889
N'-[(Z)-13-(2-anilino-2-oxoethoxy)tridec-5-enyl]-N-methyloxamide
CID 126483519
N'-[4-[2-[3-[2-(hydroxymethyl)phenoxy]propyl]phenyl]butyl]oxamide
CID 175107069
1-(8-bromooctyl)-2-butylbenzene
CID 18786581
N-[3-(dimethylamino)propyl]-N'-(2-ethylphenyl)oxamide
CID 7585187
6-[2-[6-(methylamino)-5,6-dioxohexyl]phenyl]hexylphosphonic acid
CID 160756804
N-(6-hydroxyhexyl)-N'-phenyloxamide
CID 50850958

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide?
The IUPAC name of N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide (CID 126483485) is N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide.
What is the SMILES notation for N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide?
The canonical SMILES for N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide is CNC(=O)C(=O)NCCCCc1ccccc1CCCBr.
What is the InChIKey of N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide?
The InChIKey is OGDUCRWZYVKUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-18-15(20)16(21)19-12-5-4-9-13-7-2-3-8-14(13)10-6-11-17/h2-3,7-8H,4-6,9-12H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide?
N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide has a molecular weight of 355.28 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(3-bromopropyl)phenyl]butyl]-N-methyloxamide is sourced from PubChem (CID 126483485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).