(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C18H23ClN4O+2 — CID 8012441

IUPAC(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H21ClN4O/c1-14(18(24)21-16-7-5-15(19)6-8-16)22-10-12-23(13-11-22)17-4-2-3-9-20-17/h2-9,14H,10-13H2,1H3,(H,21,24)/p+2/t14-/m0/s1
InChIKeyLVULDOSOORQPBH-AWEZNQCLSA-P
MW346.86 g/mol
LogP0.89
Rot. Bonds4

About (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8012441) has the molecular formula C18H23ClN4O+2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID8012441
Molecular FormulaC18H23ClN4O+2
Molecular Weight346.86 g/mol
Exact Mass346.15
IUPAC Name(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H21ClN4O/c1-14(18(24)21-16-7-5-15(19)6-8-16)22-10-12-23(13-11-22)17-4-2-3-9-20-17/h2-9,14H,10-13H2,1H3,(H,21,24)/p+2/t14-/m0/s1
InChIKeyLVULDOSOORQPBH-AWEZNQCLSA-P
XLogP0.89
TPSA50.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9459411
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 2449157
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 8012441) is (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is LVULDOSOORQPBH-AWEZNQCLSA-P. The full InChI is InChI=1S/C18H21ClN4O/c1-14(18(24)21-16-7-5-15(19)6-8-16)22-10-12-23(13-11-22)17-4-2-3-9-20-17/h2-9,14H,10-13H2,1H3,(H,21,24)/p+2/t14-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 346.86 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8012441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).