2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide

C18H27BrN3O2+ — CID 8583622

IUPAC2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCCCCCC1
InChIInChI=1S/C18H26BrN3O2/c1-14-11-15(19)7-8-16(14)21-17(23)12-20-18(24)13-22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12-13H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyDFZFNENPHKNOAA-UHFFFAOYSA-O
MW397.34 g/mol
LogP1.66
Rot. Bonds5

About 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide

2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide (PubChem CID 8583622) has the molecular formula C18H27BrN3O2+ and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
PubChem CID8583622
Molecular FormulaC18H27BrN3O2+
Molecular Weight397.34 g/mol
Exact Mass396.13
IUPAC Name2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCCCCCC1
InChIInChI=1S/C18H26BrN3O2/c1-14-11-15(19)7-8-16(14)21-17(23)12-20-18(24)13-22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12-13H2,1H3,(H,20,24)(H,21,23)/p+1
InChIKeyDFZFNENPHKNOAA-UHFFFAOYSA-O
XLogP1.66
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
CID 8897041
N-(4-bromo-2-methylphenyl)-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]acetamide
CID 17432748
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopentene-1-carboxamide
CID 71918952
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
2-(azocan-1-ium-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 8583722
N-(4-bromo-2-methylphenyl)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]acetamide
CID 55485275
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119685461

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide (CID 8583622) is 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)C[NH+]1CCCCCCC1.
What is the InChIKey of 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
The InChIKey is DFZFNENPHKNOAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26BrN3O2/c1-14-11-15(19)7-8-16(14)21-17(23)12-20-18(24)13-22-9-5-3-2-4-6-10-22/h7-8,11H,2-6,9-10,12-13H2,1H3,(H,20,24)(H,21,23)/p+1.
What are the key properties of 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide?
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide has a molecular weight of 397.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide is sourced from PubChem (CID 8583622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).