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

C19H30ClFN4O2+2 — CID 8774379

IUPAC(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-3-4-7-22-18(26)13-24-8-10-25(11-9-24)14(2)19(27)23-17-6-5-15(21)12-16(17)20/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,22,26)(H,23,27)/p+2/t14-/m0/s1
InChIKeyDXQKGIWAMYHGIQ-AWEZNQCLSA-P
MW400.93 g/mol
LogP-0.49
Rot. Bonds8

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

(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 8774379) has the molecular formula C19H30ClFN4O2+2 and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID8774379
Molecular FormulaC19H30ClFN4O2+2
Molecular Weight400.93 g/mol
Exact Mass400.20
IUPAC Name(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C19H28ClFN4O2/c1-3-4-7-22-18(26)13-24-8-10-25(11-9-24)14(2)19(27)23-17-6-5-15(21)12-16(17)20/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,22,26)(H,23,27)/p+2/t14-/m0/s1
InChIKeyDXQKGIWAMYHGIQ-AWEZNQCLSA-P
XLogP-0.49
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 5-0.49
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-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8774385
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9436297
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8774283
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
(2R)-2-[(2-chloro-4-fluorophenyl)carbamoylamino]-N-propylpropanamide
CID 51981491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide (CID 8774379) is (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide is CCCCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is DXQKGIWAMYHGIQ-AWEZNQCLSA-P. The full InChI is InChI=1S/C19H28ClFN4O2/c1-3-4-7-22-18(26)13-24-8-10-25(11-9-24)14(2)19(27)23-17-6-5-15(21)12-16(17)20/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H,22,26)(H,23,27)/p+2/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide?
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 400.93 g/mol, XLogP of -0.49, 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-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 8774379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).