(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

C16H25ClN4O2+2 — CID 8774553

IUPAC(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN4O2/c1-12(16(23)19-14-5-3-13(17)4-6-14)21-9-7-20(8-10-21)11-15(22)18-2/h3-6,12H,7-11H2,1-2H3,(H,18,22)(H,19,23)/p+2/t12-/m0/s1
InChIKeyIGXWFJGRXITBGZ-LBPRGKRZSA-P
MW340.86 g/mol
LogP-1.80
Rot. Bonds5

About (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774553) has the molecular formula C16H25ClN4O2+2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774553
Molecular FormulaC16H25ClN4O2+2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN4O2/c1-12(16(23)19-14-5-3-13(17)4-6-14)21-9-7-20(8-10-21)11-15(22)18-2/h3-6,12H,7-11H2,1-2H3,(H,18,22)(H,19,23)/p+2/t12-/m0/s1
InChIKeyIGXWFJGRXITBGZ-LBPRGKRZSA-P
XLogP-1.80
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774511
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylpropanamide
CID 8693351
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774021
(2R)-2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357404
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774331
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5062155

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide (CID 8774553) is (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is CNC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is IGXWFJGRXITBGZ-LBPRGKRZSA-P. The full InChI is InChI=1S/C16H23ClN4O2/c1-12(16(23)19-14-5-3-13(17)4-6-14)21-9-7-20(8-10-21)11-15(22)18-2/h3-6,12H,7-11H2,1-2H3,(H,18,22)(H,19,23)/p+2/t12-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 340.86 g/mol, XLogP of -1.80, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).