2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium

C19H25BrN3O+ — CID 24768243

IUPAC2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium
SMILESCC[N+](C)(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1
InChIInChI=1S/C19H24BrN3O/c1-4-23(3,16-9-7-8-15(2)14-16)13-12-21-19(24)22-18-11-6-5-10-17(18)20/h5-11,14H,4,12-13H2,1-3H3,(H-,21,22,24)/p+1
InChIKeyGHBQNWUSTNMXSR-UHFFFAOYSA-O
MW391.33 g/mol
LogP4.54
Rot. Bonds6

About 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium

2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium (PubChem CID 24768243) has the molecular formula C19H25BrN3O+ and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium
PubChem CID24768243
Molecular FormulaC19H25BrN3O+
Molecular Weight391.33 g/mol
Exact Mass390.12
IUPAC Name2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium
SMILESCC[N+](C)(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1
InChIInChI=1S/C19H24BrN3O/c1-4-23(3,16-9-7-8-15(2)14-16)13-12-21-19(24)22-18-11-6-5-10-17(18)20/h5-11,14H,4,12-13H2,1-3H3,(H-,21,22,24)/p+1
InChIKeyGHBQNWUSTNMXSR-UHFFFAOYSA-O
XLogP4.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium?
The IUPAC name of 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium (CID 24768243) is 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium?
The canonical SMILES for 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium is CC[N+](C)(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1.
What is the InChIKey of 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium?
The InChIKey is GHBQNWUSTNMXSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24BrN3O/c1-4-23(3,16-9-7-8-15(2)14-16)13-12-21-19(24)22-18-11-6-5-10-17(18)20/h5-11,14H,4,12-13H2,1-3H3,(H-,21,22,24)/p+1.
What are the key properties of 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium?
2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium has a molecular weight of 391.33 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoylamino]ethyl-ethyl-methyl-(3-methylphenyl)azanium is sourced from PubChem (CID 24768243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).