N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide

C12H15BrClN3O2 — CID 99834298

IUPACN-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
SMILESCC(=O)NCCCNC(=O)Nc1cccc(Cl)c1Br
InChIInChI=1S/C12H15BrClN3O2/c1-8(18)15-6-3-7-16-12(19)17-10-5-2-4-9(14)11(10)13/h2,4-5H,3,6-7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyFGBKUECCLVUIDN-UHFFFAOYSA-N
MW348.63 g/mol
LogP2.75
Rot. Bonds5

About N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide

N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide (PubChem CID 99834298) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
PubChem CID99834298
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
SMILESCC(=O)NCCCNC(=O)Nc1cccc(Cl)c1Br
InChIInChI=1S/C12H15BrClN3O2/c1-8(18)15-6-3-7-16-12(19)17-10-5-2-4-9(14)11(10)13/h2,4-5H,3,6-7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyFGBKUECCLVUIDN-UHFFFAOYSA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)carbamoylamino]ethyl]acetamide
CID 47103341
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
1-(2-bromo-3-chlorophenyl)-3-(2,2-difluoroethyl)urea
CID 99834350
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887
N-(2-bromo-3-chlorophenyl)-2-methylpropanamide
CID 103479781
1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 103480827
1-(2-bromo-3-chlorophenyl)-3-butylthiourea
CID 103478734
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(2-chlorophenyl)urea
CID 40722863
2-bromo-N-(2-bromo-3-chlorophenyl)acetamide
CID 103478721
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
1-(2,3-dichlorophenyl)-3-[2-(dimethylamino)ethyl]urea
CID 978037

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide?
The IUPAC name of N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide (CID 99834298) is N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide?
The canonical SMILES for N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide is CC(=O)NCCCNC(=O)Nc1cccc(Cl)c1Br.
What is the InChIKey of N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide?
The InChIKey is FGBKUECCLVUIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-8(18)15-6-3-7-16-12(19)17-10-5-2-4-9(14)11(10)13/h2,4-5H,3,6-7H2,1H3,(H,15,18)(H2,16,17,19).
What are the key properties of N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide?
N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide has a molecular weight of 348.63 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide is sourced from PubChem (CID 99834298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).