N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide

C18H27BrN3O2+ — CID 7282568

IUPACN'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Br
InChIInChI=1S/C18H26BrN3O2/c1-11-8-12(6-7-14(11)19)20-15(23)16(24)21-13-9-17(2,3)22-18(4,5)10-13/h6-8,13,22H,9-10H2,1-5H3,(H,20,23)(H,21,24)/p+1
InChIKeyPVRGPYCXMQCKJP-UHFFFAOYSA-O
MW397.34 g/mol
LogP2.10
Rot. Bonds2

About N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide

N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide (PubChem CID 7282568) has the molecular formula C18H27BrN3O2+ and a molecular weight of 397.34 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide
PubChem CID7282568
Molecular FormulaC18H27BrN3O2+
Molecular Weight397.34 g/mol
Exact Mass396.13
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide
SMILESCc1cc(NC(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Br
InChIInChI=1S/C18H26BrN3O2/c1-11-8-12(6-7-14(11)19)20-15(23)16(24)21-13-9-17(2,3)22-18(4,5)10-13/h6-8,13,22H,9-10H2,1-5H3,(H,20,23)(H,21,24)/p+1
InChIKeyPVRGPYCXMQCKJP-UHFFFAOYSA-O
XLogP2.10
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide (CID 7282568) is N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide is Cc1cc(NC(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide?
The InChIKey is PVRGPYCXMQCKJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26BrN3O2/c1-11-8-12(6-7-14(11)19)20-15(23)16(24)21-13-9-17(2,3)22-18(4,5)10-13/h6-8,13,22H,9-10H2,1-5H3,(H,20,23)(H,21,24)/p+1.
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide?
N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide has a molecular weight of 397.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)oxamide is sourced from PubChem (CID 7282568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).