(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide

C19H27N4O3+ — CID 8597114

IUPAC(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3/c20-18(25)16-8-4-5-9-23(16)17(24)14-21-10-12-22(13-11-21)19(26)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,20,25)/p+1/t16-/m0/s1
InChIKeyDHJJVZLOLOZVFJ-INIZCTEOSA-O
MW359.45 g/mol
LogP-1.11
Rot. Bonds4

About (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide

(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide (PubChem CID 8597114) has the molecular formula C19H27N4O3+ and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
PubChem CID8597114
Molecular FormulaC19H27N4O3+
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3/c20-18(25)16-8-4-5-9-23(16)17(24)14-21-10-12-22(13-11-21)19(26)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,20,25)/p+1/t16-/m0/s1
InChIKeyDHJJVZLOLOZVFJ-INIZCTEOSA-O
XLogP-1.11
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(4-benzoylpiperazin-1-ium-1-yl)ethanone
CID 8597170
(2S)-1-[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
CID 9430527
(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8690165
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-benzoylbenzoate
CID 8808423
(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8694220
1-(2-anilinoacetyl)piperidine-2-carboxamide
CID 54940061
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 4-phenoxybenzoate
CID 9009258
2-(4-benzoylpiperazin-1-ium-1-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8597094
2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 71692047
1-(2-anilinoacetyl)pyrrolidine-2-carboxamide
CID 60860590
(2R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 9199923
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide (CID 8597114) is (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide is NC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide?
The InChIKey is DHJJVZLOLOZVFJ-INIZCTEOSA-O. The full InChI is InChI=1S/C19H26N4O3/c20-18(25)16-8-4-5-9-23(16)17(24)14-21-10-12-22(13-11-21)19(26)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,20,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide?
(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).