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

C23H28N3O5+ — CID 8995685

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-2-29-19-6-3-17(4-7-19)24-22(27)14-26-11-9-16(10-12-26)23(28)25-18-5-8-20-21(13-18)31-15-30-20/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/p+1
InChIKeyINVIANNUUPSLJH-UHFFFAOYSA-O
MW426.49 g/mol
LogP1.69
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8995685) has the molecular formula C23H28N3O5+ and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8995685
Molecular FormulaC23H28N3O5+
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCOc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C23H27N3O5/c1-2-29-19-6-3-17(4-7-19)24-22(27)14-26-11-9-16(10-12-26)23(28)25-18-5-8-20-21(13-18)31-15-30-20/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/p+1
InChIKeyINVIANNUUPSLJH-UHFFFAOYSA-O
XLogP1.69
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995686
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530759
N-(4-ethoxyphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896631
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
ethyl (3R)-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 7986374
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(1,3-benzodioxol-5-yl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43921462
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8995685) is N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is CCOc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is INVIANNUUPSLJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O5/c1-2-29-19-6-3-17(4-7-19)24-22(27)14-26-11-9-16(10-12-26)23(28)25-18-5-8-20-21(13-18)31-15-30-20/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8995685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).