1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C23H29N4O3+ — CID 9134734

IUPAC1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-2-24-22(29)18-7-6-10-20(15-18)25-21(28)16-27-13-11-17(12-14-27)23(30)26-19-8-4-3-5-9-19/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,29)(H,25,28)(H,26,30)/p+1
InChIKeyZUXHHRJPXBZQGP-UHFFFAOYSA-O
MW409.51 g/mol
LogP1.31
Rot. Bonds7

About 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134734) has the molecular formula C23H29N4O3+ and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134734
Molecular FormulaC23H29N4O3+
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C23H28N4O3/c1-2-24-22(29)18-7-6-10-20(15-18)25-21(28)16-27-13-11-17(12-14-27)23(30)26-19-8-4-3-5-9-19/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,29)(H,25,28)(H,26,30)/p+1
InChIKeyZUXHHRJPXBZQGP-UHFFFAOYSA-O
XLogP1.31
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539003
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]benzamide
CID 38325655
3-(cyclopropanecarbonylcarbamothioylamino)-N-ethylbenzamide
CID 17230908
3-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 8538959
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
3-(cyclopropanecarbonylamino)-N-prop-2-ynylbenzamide
CID 30600577
3-(cyclohexanecarbonylamino)-N-[2-(ethylamino)ethyl]benzamide
CID 119508589
3-(cyclopropanecarbonylamino)-N-(2-methylpropyl)benzamide
CID 40603945
3-(cyclopropanecarbonylamino)-N-[3-(N-ethylanilino)propyl]benzamide
CID 31591035
3-[[2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]-N-ethylbenzamide
CID 8993398

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134734) is 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is CCNC(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is ZUXHHRJPXBZQGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O3/c1-2-24-22(29)18-7-6-10-20(15-18)25-21(28)16-27-13-11-17(12-14-27)23(30)26-19-8-4-3-5-9-19/h3-10,15,17H,2,11-14,16H2,1H3,(H,24,29)(H,25,28)(H,26,30)/p+1.
What are the key properties of 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).