(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide

C18H29ClN4O2+2 — CID 8774021

IUPAC(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(C)NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-13(2)20-17(24)12-22-7-9-23(10-8-22)14(3)18(25)21-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,24)(H,21,25)/p+2/t14-/m0/s1
InChIKeyQAGOETYQMKTELD-AWEZNQCLSA-P
MW368.91 g/mol
LogP-1.02
Rot. Bonds6

About (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774021) has the molecular formula C18H29ClN4O2+2 and a molecular weight of 368.91 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774021
Molecular FormulaC18H29ClN4O2+2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
SMILESCC(C)NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN4O2/c1-13(2)20-17(24)12-22-7-9-23(10-8-22)14(3)18(25)21-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,24)(H,21,25)/p+2/t14-/m0/s1
InChIKeyQAGOETYQMKTELD-AWEZNQCLSA-P
XLogP-1.02
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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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-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258737
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9389780
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 2454279
(2S)-2-[4-[2-(butylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774423
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774511

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide (CID 8774021) is (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide is CC(C)NC(=O)C[NH+]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is QAGOETYQMKTELD-AWEZNQCLSA-P. The full InChI is InChI=1S/C18H27ClN4O2/c1-13(2)20-17(24)12-22-7-9-23(10-8-22)14(3)18(25)21-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,24)(H,21,25)/p+2/t14-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 368.91 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).