3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide

C22H26BrClN4O2 — CID 25020029

IUPAC3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide
SMILESCN(C)C1CCC(NC(=O)c2cccc(Br)c2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H26BrClN4O2/c1-28(2)16-9-7-15(8-10-16)26-22(30)17-4-3-5-19(23)18(17)12-21(29)27-20-11-6-14(24)13-25-20/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,26,30)(H,25,27,29)
InChIKeyDUOYZBXLMAMOPW-UHFFFAOYSA-N
MW493.83 g/mol
LogP4.28
Rot. Bonds6

About 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide

3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide (PubChem CID 25020029) has the molecular formula C22H26BrClN4O2 and a molecular weight of 493.83 g/mol. Its IUPAC name is 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide
PubChem CID25020029
Molecular FormulaC22H26BrClN4O2
Molecular Weight493.83 g/mol
Exact Mass492.09
IUPAC Name3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide
SMILESCN(C)C1CCC(NC(=O)c2cccc(Br)c2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C22H26BrClN4O2/c1-28(2)16-9-7-15(8-10-16)26-22(30)17-4-3-5-19(23)18(17)12-21(29)27-20-11-6-14(24)13-25-20/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,26,30)(H,25,27,29)
InChIKeyDUOYZBXLMAMOPW-UHFFFAOYSA-N
XLogP4.28
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide?
The IUPAC name of 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide (CID 25020029) is 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide.
What is the SMILES notation for 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide?
The canonical SMILES for 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide is CN(C)C1CCC(NC(=O)c2cccc(Br)c2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide?
The InChIKey is DUOYZBXLMAMOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN4O2/c1-28(2)16-9-7-15(8-10-16)26-22(30)17-4-3-5-19(23)18(17)12-21(29)27-20-11-6-14(24)13-25-20/h3-6,11,13,15-16H,7-10,12H2,1-2H3,(H,26,30)(H,25,27,29).
What are the key properties of 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide?
3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide has a molecular weight of 493.83 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-N-[4-(dimethylamino)cyclohexyl]benzamide is sourced from PubChem (CID 25020029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).