1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

C18H27N4O3+ — CID 9134732

IUPAC1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c1-2-19-16(23)12-20-17(24)13-22-10-8-14(9-11-22)18(25)21-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)/p+1
InChIKeyHIYOCKXMPGYOGL-UHFFFAOYSA-O
MW347.44 g/mol
LogP-0.83
Rot. Bonds7

About 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9134732) has the molecular formula C18H27N4O3+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9134732
Molecular FormulaC18H27N4O3+
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCNC(=O)CNC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C18H26N4O3/c1-2-19-16(23)12-20-17(24)13-22-10-8-14(9-11-22)18(25)21-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)/p+1
InChIKeyHIYOCKXMPGYOGL-UHFFFAOYSA-O
XLogP-0.83
TPSA91.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134734
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
1-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134721
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
1-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134695
1-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134484
1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134658
1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134661
1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134349
1-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 9134673
N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8995676
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9134732) is 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is CCNC(=O)CNC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is HIYOCKXMPGYOGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4O3/c1-2-19-16(23)12-20-17(24)13-22-10-8-14(9-11-22)18(25)21-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,23)(H,20,24)(H,21,25)/p+1.
What are the key properties of 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of -0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9134732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).