[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C24H29N4O3+ — CID 9254499

IUPAC[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17-7-9-19(10-8-17)25-22(29)15-27(2)16-23(30)28-13-11-18(12-14-28)24-26-20-5-3-4-6-21(20)31-24/h3-10,18H,11-16H2,1-2H3,(H,25,29)/p+1
InChIKeyBIEVTYRVFGRGGK-UHFFFAOYSA-O
MW421.52 g/mol
LogP2.00
Rot. Bonds6

About [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 9254499) has the molecular formula C24H29N4O3+ and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID9254499
Molecular FormulaC24H29N4O3+
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C24H28N4O3/c1-17-7-9-19(10-8-17)25-22(29)15-27(2)16-23(30)28-13-11-18(12-14-28)24-26-20-5-3-4-6-21(20)31-24/h3-10,18H,11-16H2,1-2H3,(H,25,29)/p+1
InChIKeyBIEVTYRVFGRGGK-UHFFFAOYSA-O
XLogP2.00
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
methyl-[2-(4-methylanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8588773
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 17435149
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
4-(1,3-benzoxazol-2-yl)-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 644531
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 17489605
3-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 31363088

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 9254499) is [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is BIEVTYRVFGRGGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O3/c1-17-7-9-19(10-8-17)25-22(29)15-27(2)16-23(30)28-13-11-18(12-14-28)24-26-20-5-3-4-6-21(20)31-24/h3-10,18H,11-16H2,1-2H3,(H,25,29)/p+1.
What are the key properties of [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 421.52 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9254499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).