amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate

C21H16BrClN4O3 — CID 149262932

IUPACamino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H16BrClN4O3/c22-15-6-5-14(9-18(28)12-1-3-13(4-2-12)20(24)30-25)17(10-15)21(29)27-19-8-7-16(23)11-26-19/h1-8,10-11,24H,9,25H2,(H,26,27,29)/b24-20-
InChIKeyXPOZEIORLJCOQD-GFMRDNFCSA-N
MW487.74 g/mol
LogP4.39
Rot. Bonds6

About amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate

amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate (PubChem CID 149262932) has the molecular formula C21H16BrClN4O3 and a molecular weight of 487.74 g/mol. Its IUPAC name is amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate.

Molecular Properties

Compound Nameamino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate
PubChem CID149262932
Molecular FormulaC21H16BrClN4O3
Molecular Weight487.74 g/mol
Exact Mass486.01
IUPAC Nameamino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate
SMILES[H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H16BrClN4O3/c22-15-6-5-14(9-18(28)12-1-3-13(4-2-12)20(24)30-25)17(10-15)21(29)27-19-8-7-16(23)11-26-19/h1-8,10-11,24H,9,25H2,(H,26,27,29)/b24-20-
InChIKeyXPOZEIORLJCOQD-GFMRDNFCSA-N
XLogP4.39
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.74
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
CID 76900678
Amino 4-[2-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]-3-fluorobenzenecarboximidate
CID 148521565
Amino 4-[2-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate
CID 148749597
N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 157230607
Amino 4-[2-[2-[(5-bromo-2-pyridinyl)carbamoyl]-4,5-difluorophenyl]acetyl]benzenecarboximidate
CID 158651976
3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide
CID 25020029
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 59585419
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 59585427
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 59585434
N-(5-bromo-2-pyridinyl)-2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]benzamide
CID 59585438
N-(5-bromo-2-pyridinyl)-2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxoethyl]benzamide
CID 59585448
N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 59585456

Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate?
The IUPAC name of amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate (CID 149262932) is amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate.
What is the SMILES notation for amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate?
The canonical SMILES for amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate is [H]/N=C(\ON)c1ccc(C(=O)Cc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate?
The InChIKey is XPOZEIORLJCOQD-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H16BrClN4O3/c22-15-6-5-14(9-18(28)12-1-3-13(4-2-12)20(24)30-25)17(10-15)21(29)27-19-8-7-16(23)11-26-19/h1-8,10-11,24H,9,25H2,(H,26,27,29)/b24-20-.
What are the key properties of amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate?
amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate has a molecular weight of 487.74 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[4-bromo-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]acetyl]benzenecarboximidate is sourced from PubChem (CID 149262932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).