N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide

C26H26Cl2N6O3 — CID 44565784

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCOCC2)c1)N(C)C
InChIInChI=1S/C26H26Cl2N6O3/c1-33(2)24(29)16-3-6-19(22(13-16)34-9-11-37-12-10-34)25(35)31-21-7-4-17(27)14-20(21)26(36)32-23-8-5-18(28)15-30-23/h3-8,13-15,29H,9-12H2,1-2H3,(H,31,35)(H,30,32,36)/b29-24-
InChIKeyBHBMUTZRXLJXMY-OLFWJLLRSA-N
MW541.44 g/mol
LogP4.62
Rot. Bonds6

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide (PubChem CID 44565784) has the molecular formula C26H26Cl2N6O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide
PubChem CID44565784
Molecular FormulaC26H26Cl2N6O3
Molecular Weight541.44 g/mol
Exact Mass540.14
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCOCC2)c1)N(C)C
InChIInChI=1S/C26H26Cl2N6O3/c1-33(2)24(29)16-3-6-19(22(13-16)34-9-11-37-12-10-34)25(35)31-21-7-4-17(27)14-20(21)26(36)32-23-8-5-18(28)15-30-23/h3-8,13-15,29H,9-12H2,1-2H3,(H,31,35)(H,30,32,36)/b29-24-
InChIKeyBHBMUTZRXLJXMY-OLFWJLLRSA-N
XLogP4.62
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.62
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]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide (CID 44565784) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(N2CCOCC2)c1)N(C)C.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide?
The InChIKey is BHBMUTZRXLJXMY-OLFWJLLRSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3/c1-33(2)24(29)16-3-6-19(22(13-16)34-9-11-37-12-10-34)25(35)31-21-7-4-17(27)14-20(21)26(36)32-23-8-5-18(28)15-30-23/h3-8,13-15,29H,9-12H2,1-2H3,(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]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide has a molecular weight of 541.44 g/mol, XLogP of 4.62, 6 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]-4-(N,N-dimethylcarbamimidoyl)-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 44565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).