2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane

C22H21ClN4O2 — CID 159242474

IUPAC2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
SMILESC.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H17ClN4O2.CH4/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24;/h1-10,12H,11H2,(H3,23,24)(H,25,26,28);1H4
InChIKeyKUGNMXDRUADYKX-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.33
Rot. Bonds6

About 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane

2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane (PubChem CID 159242474) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane.

Molecular Properties

Compound Name2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
PubChem CID159242474
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
SMILESC.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H17ClN4O2.CH4/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24;/h1-10,12H,11H2,(H3,23,24)(H,25,26,28);1H4
InChIKeyKUGNMXDRUADYKX-UHFFFAOYSA-N
XLogP4.33
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.33
H-Bond Donors ≤ 53
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

2-[2-[4-(azepane-1-carboximidoyl)phenyl]-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N'-cyclopentylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide
CID 158769456
N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]benzamide
CID 147250398
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)-3-hydroxybenzamide;N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-3-hydroxybenzamide;N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 157266221
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N'-methylcarbamimidoyl)phenyl]-2-oxoethyl]benzamide;methane
CID 157377791
N-(5-chloro-2-pyridinyl)-2-[2-oxo-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]benzamide
CID 158859432
2-N-(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 131737247
3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 22596412
N-(5-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
CID 160520067
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide;N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide
CID 161244221
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-(4-ethanimidoylphenyl)-2-oxoethyl]-3-hydroxybenzamide
CID 148756430
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 162097607
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 159566547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?
The IUPAC name of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane (CID 159242474) is 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane.
What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?
The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane is C.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?
The InChIKey is KUGNMXDRUADYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2.CH4/c22-16-9-10-19(25-12-16)26-21(28)17-4-2-1-3-15(17)11-18(27)13-5-7-14(8-6-13)20(23)24;/h1-10,12H,11H2,(H3,23,24)(H,25,26,28);1H4.
What are the key properties of 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane?
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane has a molecular weight of 408.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane is sourced from PubChem (CID 159242474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).