N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide

C26H28Cl2N6O3 — CID 44565629

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN(C)C)c1)N(C)C
InChIInChI=1S/C26H28Cl2N6O3/c1-33(2)11-12-37-22-13-16(24(29)34(3)4)5-8-19(22)25(35)31-21-9-6-17(27)14-20(21)26(36)32-23-10-7-18(28)15-30-23/h5-10,13-15,29H,11-12H2,1-4H3,(H,31,35)(H,30,32,36)/b29-24-
InChIKeyHGMLITCVWHXBFF-OLFWJLLRSA-N
MW543.46 g/mol
LogP4.72
Rot. Bonds9

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide (PubChem CID 44565629) has the molecular formula C26H28Cl2N6O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide
PubChem CID44565629
Molecular FormulaC26H28Cl2N6O3
Molecular Weight543.46 g/mol
Exact Mass542.16
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN(C)C)c1)N(C)C
InChIInChI=1S/C26H28Cl2N6O3/c1-33(2)11-12-37-22-13-16(24(29)34(3)4)5-8-19(22)25(35)31-21-9-6-17(27)14-20(21)26(36)32-23-10-7-18(28)15-30-23/h5-10,13-15,29H,11-12H2,1-4H3,(H,31,35)(H,30,32,36)/b29-24-
InChIKeyHGMLITCVWHXBFF-OLFWJLLRSA-N
XLogP4.72
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide (CID 44565629) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN(C)C)c1)N(C)C.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide?
The InChIKey is HGMLITCVWHXBFF-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H28Cl2N6O3/c1-33(2)11-12-37-22-13-16(24(29)34(3)4)5-8-19(22)25(35)31-21-9-6-17(27)14-20(21)26(36)32-23-10-7-18(28)15-30-23/h5-10,13-15,29H,11-12H2,1-4H3,(H,31,35)(H,30,32,36)/b29-24-.
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide has a molecular weight of 543.46 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[2-(dimethylamino)ethoxy]-4-(N,N-dimethylcarbamimidoyl)benzamide is sourced from PubChem (CID 44565629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).