N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide

C12H15BrClN3O2 — CID 47447383

IUPACN-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClN3O2/c1-8(18)15-4-5-16-12(19)17-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyMNIGJJZTADWTSF-UHFFFAOYSA-N
MW348.63 g/mol
LogP2.04
Rot. Bonds5

About N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide

N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide (PubChem CID 47447383) has the molecular formula C12H15BrClN3O2 and a molecular weight of 348.63 g/mol. Its IUPAC name is N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide
PubChem CID47447383
Molecular FormulaC12H15BrClN3O2
Molecular Weight348.63 g/mol
Exact Mass347.00
IUPAC NameN-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide
SMILESCC(=O)NCCNC(=O)NCc1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClN3O2/c1-8(18)15-4-5-16-12(19)17-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H2,16,17,19)
InChIKeyMNIGJJZTADWTSF-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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

4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 44573967
N-[(acetylamino)(4-bromophenyl)methyl]acetamide
CID 2830161
3-acetamido-N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 51094514
3-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 51126771
N-[(4-bromo-2-chlorophenyl)methyl]acetamide
CID 47444975
2-[acetyl(methyl)amino]-N-[(4-bromo-2-chlorophenyl)methyl]acetamide
CID 47445030
N-[(4-bromo-2-chlorophenyl)methyl]-3,3,3-trifluoropropanamide
CID 67239728
N-[(4-bromo-2-chloro-5-fluorophenyl)methyl]acetamide
CID 118212260
N-[1-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]acetamide
CID 166131118
N-[2-(4-bromo-2-chlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 166553161
2-{[(2-Chlorobenzyl)carbamoyl]amino}acetamide
CID 155490231
2-{[(2-amino-2-oxoethyl)carbamoyl]amino}-N-(2-chlorobenzyl)acetamide
CID 155490337

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide (CID 47447383) is N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide is CC(=O)NCCNC(=O)NCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide?
The InChIKey is MNIGJJZTADWTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O2/c1-8(18)15-4-5-16-12(19)17-7-9-2-3-10(13)6-11(9)14/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H2,16,17,19).
What are the key properties of N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide?
N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide has a molecular weight of 348.63 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromo-2-chlorophenyl)methylcarbamoylamino]ethyl]acetamide is sourced from PubChem (CID 47447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).