N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide

C23H21ClN4O2 — CID 59585434

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H21ClN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-
InChIKeyLDZJLYOLZQQPMT-LVWGJNHUSA-N
MW420.90 g/mol
LogP4.30
Rot. Bonds6

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

N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 59585434) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
PubChem CID59585434
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H21ClN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-
InChIKeyLDZJLYOLZQQPMT-LVWGJNHUSA-N
XLogP4.30
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 11518307
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 11612290
5-Chloro-N-(5-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide (CID 59585434) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is LDZJLYOLZQQPMT-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-28(2)22(25)16-9-7-15(8-10-16)20(29)13-17-5-3-4-6-19(17)23(30)27-21-12-11-18(24)14-26-21/h3-12,14,25H,13H2,1-2H3,(H,26,27,30)/b25-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59585434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).