(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

C20H33ClN4O3+2 — CID 8774385

IUPAC(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C20H31ClN4O3/c1-4-5-8-22-19(26)14-24-9-11-25(12-10-24)15(2)20(27)23-17-13-16(21)6-7-18(17)28-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,22,26)(H,23,27)/p+2/t15-/m1/s1
InChIKeyZNHSEAOZFMVDJU-OAHLLOKOSA-P
MW412.96 g/mol
LogP-0.62
Rot. Bonds9

About (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 8774385) has the molecular formula C20H33ClN4O3+2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID8774385
Molecular FormulaC20H33ClN4O3+2
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCCCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C20H31ClN4O3/c1-4-5-8-22-19(26)14-24-9-11-25(12-10-24)15(2)20(27)23-17-13-16(21)6-7-18(17)28-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,22,26)(H,23,27)/p+2/t15-/m1/s1
InChIKeyZNHSEAOZFMVDJU-OAHLLOKOSA-P
XLogP-0.62
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774511
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8774379
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2R)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774257
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
(2R)-N-(2-fluorophenyl)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774209
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
N'-(5-chloro-2-methoxyphenyl)-N-propylpropanediamide
CID 108940703
(2S)-2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-propylpropanamide
CID 51928333
(2S)-2-[4-[2-oxo-2-(propylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 8774283

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide (CID 8774385) is (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is CCCCNC(=O)C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1.
What is the InChIKey of (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is ZNHSEAOZFMVDJU-OAHLLOKOSA-P. The full InChI is InChI=1S/C20H31ClN4O3/c1-4-5-8-22-19(26)14-24-9-11-25(12-10-24)15(2)20(27)23-17-13-16(21)6-7-18(17)28-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,22,26)(H,23,27)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide?
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 412.96 g/mol, XLogP of -0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 8774385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).