2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide

C23H29BrN4O2 — CID 46555969

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-17-14-18(24)6-11-21(17)26-23(30)16-27(2)15-22(29)25-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPOLZJQFETOLJNF-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.26
Rot. Bonds7

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 46555969) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID46555969
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-17-14-18(24)6-11-21(17)26-23(30)16-27(2)15-22(29)25-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPOLZJQFETOLJNF-UHFFFAOYSA-N
XLogP4.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzamide
CID 31378107
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
N-[4-[[2-(dimethylamino)acetyl]amino]-3-methylphenyl]-4-piperidin-1-ylbenzamide
CID 131927952
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 19175451
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[butyl(methyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109006153
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 24681289
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 8790519
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 18088648
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methylpropyl)acetamide
CID 9303536

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide (CID 46555969) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is POLZJQFETOLJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-17-14-18(24)6-11-21(17)26-23(30)16-27(2)15-22(29)25-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14H,3-5,12-13,15-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 473.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 46555969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).