2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide

C11H14BrN3O2 — CID 107903873

IUPAC2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
SMILESCNC(=O)Nc1ccc(NC(=O)C(C)Br)cc1
InChIInChI=1S/C11H14BrN3O2/c1-7(12)10(16)14-8-3-5-9(6-4-8)15-11(17)13-2/h3-7H,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyRGRRTGNJYXHLBY-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.16
Rot. Bonds3

About 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide

2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide (PubChem CID 107903873) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
PubChem CID107903873
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
SMILESCNC(=O)Nc1ccc(NC(=O)C(C)Br)cc1
InChIInChI=1S/C11H14BrN3O2/c1-7(12)10(16)14-8-3-5-9(6-4-8)15-11(17)13-2/h3-7H,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeyRGRRTGNJYXHLBY-UHFFFAOYSA-N
XLogP2.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-(carbamoylamino)phenyl]propanamide
CID 107903880
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
2-methyl-3-(methylamino)-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 79195690
2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
CID 114014349
2-bromo-N-[3-(2-bromopropanoylcarbamoylamino)phenyl]propanamide
CID 44592892
2-bromo-N-(3-bromo-4-iodophenyl)propanamide
CID 130499859
2-(aminomethyl)-N-[4-(methylcarbamoylamino)phenyl]butanamide
CID 65225076
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
CID 43744375

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The IUPAC name of 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide (CID 107903873) is 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide is CNC(=O)Nc1ccc(NC(=O)C(C)Br)cc1.
What is the InChIKey of 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide?
The InChIKey is RGRRTGNJYXHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-7(12)10(16)14-8-3-5-9(6-4-8)15-11(17)13-2/h3-7H,1-2H3,(H,14,16)(H2,13,15,17).
What are the key properties of 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide?
2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide has a molecular weight of 300.16 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide is sourced from PubChem (CID 107903873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).