N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide

C22H26N3O4+ — CID 7411893

IUPACN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4/c1-15-4-2-3-5-18(15)22(27)24-16-8-10-25(11-9-16)13-21(26)23-17-6-7-19-20(12-17)29-14-28-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyZDUBXYWJPWXEQL-UHFFFAOYSA-O
MW396.47 g/mol
LogP1.14
Rot. Bonds5

About N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide

N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide (PubChem CID 7411893) has the molecular formula C22H26N3O4+ and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
PubChem CID7411893
Molecular FormulaC22H26N3O4+
Molecular Weight396.47 g/mol
Exact Mass396.19
IUPAC NameN-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H25N3O4/c1-15-4-2-3-5-18(15)22(27)24-16-8-10-25(11-9-16)13-21(26)23-17-6-7-19-20(12-17)29-14-28-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyZDUBXYWJPWXEQL-UHFFFAOYSA-O
XLogP1.14
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 2697635
N-(1,3-benzodioxol-5-yl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436533
N-(1,3-benzodioxol-5-yl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930384
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-4-yl]-2-fluorobenzamide
CID 3220947
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
N-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 27160887
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697951
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2582323

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide (CID 7411893) is N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC1CC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide?
The InChIKey is ZDUBXYWJPWXEQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O4/c1-15-4-2-3-5-18(15)22(27)24-16-8-10-25(11-9-16)13-21(26)23-17-6-7-19-20(12-17)29-14-28-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide?
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide has a molecular weight of 396.47 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide is sourced from PubChem (CID 7411893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).