2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide

C12H16BrN3O2 — CID 107903500

IUPAC2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
SMILESCC(Br)C(=O)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H16BrN3O2/c1-7(13)11(17)15-8(2)9-3-5-10(6-4-9)16-12(14)18/h3-8H,1-2H3,(H,15,17)(H3,14,16,18)
InChIKeyCUEHCLJVHLDEJC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.14
Rot. Bonds4

About 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide

2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide (PubChem CID 107903500) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
PubChem CID107903500
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide
SMILESCC(Br)C(=O)NC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H16BrN3O2/c1-7(13)11(17)15-8(2)9-3-5-10(6-4-9)16-12(14)18/h3-8H,1-2H3,(H,15,17)(H3,14,16,18)
InChIKeyCUEHCLJVHLDEJC-UHFFFAOYSA-N
XLogP2.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.14
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

(2R)-2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119288550
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide;hydrochloride
CID 119288546
2-bromo-N-[4-(carbamoylamino)phenyl]propanamide
CID 107903880
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-methylbutanamide
CID 43695581
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]acetamide
CID 63678917
2-amino-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-methylpentanamide;hydrochloride
CID 119721981
[4-[1-(methoxyamino)ethyl]phenyl]urea
CID 82706415
2-bromo-N-[1-(4-tert-butylphenyl)ethyl]propanamide
CID 107903587
2-bromo-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 107903643
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-methyl-2-(methylamino)propanamide
CID 62836024
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
[4-[1-(2-fluoroanilino)ethyl]phenyl]urea
CID 43763368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide?
The IUPAC name of 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide (CID 107903500) is 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide.
What is the SMILES notation for 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide?
The canonical SMILES for 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide is CC(Br)C(=O)NC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide?
The InChIKey is CUEHCLJVHLDEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-7(13)11(17)15-8(2)9-3-5-10(6-4-9)16-12(14)18/h3-8H,1-2H3,(H,15,17)(H3,14,16,18).
What are the key properties of 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide?
2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide has a molecular weight of 314.18 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]propanamide is sourced from PubChem (CID 107903500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).