N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide

C44H36Br2Cl2N8O4 — CID 91436918

IUPACN-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/2C22H18BrClN4O2/c2*1-12-9-17(24)10-18(22(30)27-19-8-7-16(23)11-26-19)20(12)28-21(29)15-5-3-14(4-6-15)13(2)25/h2*3-11,25H,1-2H3,(H,28,29)(H,26,27,30)/b2*25-13+
InChIKeyHJQGXIIPNFNHGE-MRGXPNDZSA-N
MW971.54 g/mol
LogP11.40
Rot. Bonds10

About N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide

N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide (PubChem CID 91436918) has the molecular formula C44H36Br2Cl2N8O4 and a molecular weight of 971.54 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide
PubChem CID91436918
Molecular FormulaC44H36Br2Cl2N8O4
Molecular Weight971.54 g/mol
Exact Mass968.06
IUPAC NameN-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/2C22H18BrClN4O2/c2*1-12-9-17(24)10-18(22(30)27-19-8-7-16(23)11-26-19)20(12)28-21(29)15-5-3-14(4-6-15)13(2)25/h2*3-11,25H,1-2H3,(H,28,29)(H,26,27,30)/b2*25-13+
InChIKeyHJQGXIIPNFNHGE-MRGXPNDZSA-N
XLogP11.40
TPSA189.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.54
LogP ≤ 511.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]benzoyl]amino]benzamide
CID 10075735
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methyl-1,4-diazepan-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385447
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(dimethylamino)phenyl]benzoyl]amino]benzamide
CID 44385500
2-[[4-[2-[(1-aminoethylideneamino)methyl]phenyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44385552
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
2-[[4-(3-carbamimidoylphenyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44385753
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842
1-[2-[4-[[4-Chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]phenyl]piperidine-4-carboxylic acid
CID 44385893
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-piperazin-1-ylphenyl)benzoyl]amino]benzamide
CID 44385953
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide (CID 91436918) is N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide is [H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1.[H]/N=C(\C)c1ccc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide?
The InChIKey is HJQGXIIPNFNHGE-MRGXPNDZSA-N. The full InChI is InChI=1S/2C22H18BrClN4O2/c2*1-12-9-17(24)10-18(22(30)27-19-8-7-16(23)11-26-19)20(12)28-21(29)15-5-3-14(4-6-15)13(2)25/h2*3-11,25H,1-2H3,(H,28,29)(H,26,27,30)/b2*25-13+.
What are the key properties of N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide?
N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide has a molecular weight of 971.54 g/mol, XLogP of 11.40, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-ethanimidoylbenzoyl)amino]-3-methylbenzamide is sourced from PubChem (CID 91436918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).