[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium

C15H22BrN2O3+ — CID 149168418

IUPAC[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])C(C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-9(2)8-13(14(19)20)10(3)17-15(21)18-12-6-4-11(16)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21)/p+1
InChIKeyWYONEAMRJKMSKW-UHFFFAOYSA-O
MW358.26 g/mol
LogP2.87
Rot. Bonds6

About [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium

[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium (PubChem CID 149168418) has the molecular formula C15H22BrN2O3+ and a molecular weight of 358.26 g/mol. Its IUPAC name is [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium.

Molecular Properties

Compound Name[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
PubChem CID149168418
Molecular FormulaC15H22BrN2O3+
Molecular Weight358.26 g/mol
Exact Mass357.08
IUPAC Name[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
SMILESCC(C)CC(C(=O)[OH2+])C(C)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O3/c1-9(2)8-13(14(19)20)10(3)17-15(21)18-12-6-4-11(16)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21)/p+1
InChIKeyWYONEAMRJKMSKW-UHFFFAOYSA-O
XLogP2.87
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium?
The IUPAC name of [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium (CID 149168418) is [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium.
What is the SMILES notation for [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium?
The canonical SMILES for [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium is CC(C)CC(C(=O)[OH2+])C(C)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium?
The InChIKey is WYONEAMRJKMSKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21BrN2O3/c1-9(2)8-13(14(19)20)10(3)17-15(21)18-12-6-4-11(16)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H,19,20)(H2,17,18,21)/p+1.
What are the key properties of [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium?
[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium has a molecular weight of 358.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium is sourced from PubChem (CID 149168418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).