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

C74H69Cl3N12O6 — CID 158769456

IUPAC2-[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
SMILESN/C(=N\C1CCCC1)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C27H27ClN4O2.C26H25ClN4O2.C21H17ClN4O2/c28-22-13-14-25(30-18-22)31-27(34)23-8-4-3-7-21(23)17-24(33)19-9-11-20(12-10-19)26(29)32-15-5-1-2-6-16-32;27-20-13-14-24(29-16-20)31-26(33)22-8-4-1-5-19(22)15-23(32)17-9-11-18(12-10-17)25(28)30-21-6-2-3-7-21;22-16-9-10-19(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/h3-4,7-14,18,29H,1-2,5-6,15-17H2,(H,30,31,34);1,4-5,8-14,16,21H,2-3,6-7,15H2,(H2,28,30)(H,29,31,33);1-10,12H,11H2,(H3,23,24)(H,25,26,28)/b29-26+;;
InChIKeyIPRJJYKQGBJMPM-AQELPMGCSA-N
MW1328.80 g/mol
LogP14.37
Rot. Bonds19

About 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

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 (PubChem CID 158769456) has the molecular formula C74H69Cl3N12O6 and a molecular weight of 1328.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158769456
Molecular FormulaC74H69Cl3N12O6
Molecular Weight1328.80 g/mol
Exact Mass1326.45
IUPAC Name2-[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
SMILESN/C(=N\C1CCCC1)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1
InChIInChI=1S/C27H27ClN4O2.C26H25ClN4O2.C21H17ClN4O2/c28-22-13-14-25(30-18-22)31-27(34)23-8-4-3-7-21(23)17-24(33)19-9-11-20(12-10-19)26(29)32-15-5-1-2-6-16-32;27-20-13-14-24(29-16-20)31-26(33)22-8-4-1-5-19(22)15-23(32)17-9-11-18(12-10-17)25(28)30-21-6-2-3-7-21;22-16-9-10-19(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/h3-4,7-14,18,29H,1-2,5-6,15-17H2,(H,30,31,34);1,4-5,8-14,16,21H,2-3,6-7,15H2,(H2,28,30)(H,29,31,33);1-10,12H,11H2,(H3,23,24)(H,25,26,28)/b29-26+;;
InChIKeyIPRJJYKQGBJMPM-AQELPMGCSA-N
XLogP14.37
TPSA292.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.80
LogP ≤ 514.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
CID 159242474
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-chloro-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]benzamide;methane
CID 160520067
N-(5-chloro-2-pyridinyl)-5-(dimethylamino)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 159566547
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-morpholin-4-yl-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 159323440
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 159635718
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307
5-chloro-N-(4-chlorophenyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158539100
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
CID 157462733
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-(5-chloro-2-pyridinyl)-2-[2-[4-(C,N-dimethylcarbonimidoyl)phenyl]-2-oxoethyl]benzamide
CID 147250398

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N/C(=N\C1CCCC1)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\N)c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1.
What is the InChIKey of 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?
The InChIKey is IPRJJYKQGBJMPM-AQELPMGCSA-N. The full InChI is InChI=1S/C27H27ClN4O2.C26H25ClN4O2.C21H17ClN4O2/c28-22-13-14-25(30-18-22)31-27(34)23-8-4-3-7-21(23)17-24(33)19-9-11-20(12-10-19)26(29)32-15-5-1-2-6-16-32;27-20-13-14-24(29-16-20)31-26(33)22-8-4-1-5-19(22)15-23(32)17-9-11-18(12-10-17)25(28)30-21-6-2-3-7-21;22-16-9-10-19(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/h3-4,7-14,18,29H,1-2,5-6,15-17H2,(H,30,31,34);1,4-5,8-14,16,21H,2-3,6-7,15H2,(H2,28,30)(H,29,31,33);1-10,12H,11H2,(H3,23,24)(H,25,26,28)/b29-26+;;.
What are the key properties of 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?
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 has a molecular weight of 1328.80 g/mol, XLogP of 14.37, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158769456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).