N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide

C23H28N3O4+ — CID 8995676

IUPACN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-22(24-11-8-17-4-2-1-3-5-17)15-26-12-9-18(10-13-26)23(28)25-19-6-7-20-21(14-19)30-16-29-20/h1-7,14,18H,8-13,15-16H2,(H,24,27)(H,25,28)/p+1
InChIKeyNWAXYTUOPGSWDE-UHFFFAOYSA-O
MW410.49 g/mol
LogP1.01
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8995676) has the molecular formula C23H28N3O4+ and a molecular weight of 410.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
PubChem CID8995676
Molecular FormulaC23H28N3O4+
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
SMILESO=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-22(24-11-8-17-4-2-1-3-5-17)15-26-12-9-18(10-13-26)23(28)25-19-6-7-20-21(14-19)30-16-29-20/h1-7,14,18H,8-13,15-16H2,(H,24,27)(H,25,28)/p+1
InChIKeyNWAXYTUOPGSWDE-UHFFFAOYSA-O
XLogP1.01
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.01
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
1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134721
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8995685
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-3-phenylpropanamide
CID 110370617
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-1-ium-4-carboxamide
CID 8995583
N-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]piperidin-1-ium-4-yl]-2-methylbenzamide
CID 7411893
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 9443894
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
CID 9435923
4-N-(3,4-dimethylphenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148979
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide (CID 8995676) is N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide is O=C(C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCCc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is NWAXYTUOPGSWDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O4/c27-22(24-11-8-17-4-2-1-3-5-17)15-26-12-9-18(10-13-26)23(28)25-19-6-7-20-21(14-19)30-16-29-20/h1-7,14,18H,8-13,15-16H2,(H,24,27)(H,25,28)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).