(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide

C19H32N4O2+2 — CID 8774423

IUPAC(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-3-4-10-20-18(24)15-22-11-13-23(14-12-22)16(2)19(25)21-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,20,24)(H,21,25)/p+2/t16-/m0/s1
InChIKeyNPORIUXFRAQVHC-INIZCTEOSA-P
MW348.49 g/mol
LogP-1.29
Rot. Bonds8

About (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide

(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (PubChem CID 8774423) has the molecular formula C19H32N4O2+2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
PubChem CID8774423
Molecular FormulaC19H32N4O2+2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H30N4O2/c1-3-4-10-20-18(24)15-22-11-13-23(14-12-22)16(2)19(25)21-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,20,24)(H,21,25)/p+2/t16-/m0/s1
InChIKeyNPORIUXFRAQVHC-INIZCTEOSA-P
XLogP-1.29
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8774283
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2R)-N-phenyl-2-piperidin-1-ium-1-ylpropanamide
CID 7999786
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide (CID 8774423) is (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is CCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
The InChIKey is NPORIUXFRAQVHC-INIZCTEOSA-P. The full InChI is InChI=1S/C19H30N4O2/c1-3-4-10-20-18(24)15-22-11-13-23(14-12-22)16(2)19(25)21-17-8-6-5-7-9-17/h5-9,16H,3-4,10-15H2,1-2H3,(H,20,24)(H,21,25)/p+2/t16-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide?
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide has a molecular weight of 348.49 g/mol, XLogP of -1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 8774423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).