(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide

C20H30N3O2+ — CID 8545150

IUPAC(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H29N3O2/c1-14(16-9-8-15-5-2-3-6-17(15)11-16)22-19(24)13-23-10-4-7-18(12-23)20(21)25/h8-9,11,14,18H,2-7,10,12-13H2,1H3,(H2,21,25)(H,22,24)/p+1/t14-,18-/m0/s1
InChIKeyGKJXOKVGLUABSZ-KSSFIOAISA-O
MW344.48 g/mol
LogP0.52
Rot. Bonds5

About (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8545150) has the molecular formula C20H30N3O2+ and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide
PubChem CID8545150
Molecular FormulaC20H30N3O2+
Molecular Weight344.48 g/mol
Exact Mass344.23
IUPAC Name(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H29N3O2/c1-14(16-9-8-15-5-2-3-6-17(15)11-16)22-19(24)13-23-10-4-7-18(12-23)20(21)25/h8-9,11,14,18H,2-7,10,12-13H2,1H3,(H2,21,25)(H,22,24)/p+1/t14-,18-/m0/s1
InChIKeyGKJXOKVGLUABSZ-KSSFIOAISA-O
XLogP0.52
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9043003
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]cyclohexanecarboxamide
CID 127109666
N-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395259
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9035607
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530820
(3R)-1-[(2R)-1-oxo-1-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propan-2-yl]pyrrolidine-3-carboxamide
CID 100837155
N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]cyclopropanecarboxamide
CID 94487664

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide (CID 8545150) is (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide is C[C@H](NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is GKJXOKVGLUABSZ-KSSFIOAISA-O. The full InChI is InChI=1S/C20H29N3O2/c1-14(16-9-8-15-5-2-3-6-17(15)11-16)22-19(24)13-23-10-4-7-18(12-23)20(21)25/h8-9,11,14,18H,2-7,10,12-13H2,1H3,(H2,21,25)(H,22,24)/p+1/t14-,18-/m0/s1.
What are the key properties of (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8545150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).