(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

C13H21ClN4O+2 — CID 9250059

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C13H19ClN4O/c1-10(18-8-6-17(2)7-9-18)13(19)16-11-4-3-5-15-12(11)14/h3-5,10H,6-9H2,1-2H3,(H,16,19)/p+2/t10-/m0/s1
InChIKeyDKZLOWLCACEZIO-JTQLQIEISA-P
MW284.79 g/mol
LogP-1.52
Rot. Bonds3

About (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide

(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (PubChem CID 9250059) has the molecular formula C13H21ClN4O+2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
PubChem CID9250059
Molecular FormulaC13H21ClN4O+2
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
SMILESC[C@@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C13H19ClN4O/c1-10(18-8-6-17(2)7-9-18)13(19)16-11-4-3-5-15-12(11)14/h3-5,10H,6-9H2,1-2H3,(H,16,19)/p+2/t10-/m0/s1
InChIKeyDKZLOWLCACEZIO-JTQLQIEISA-P
XLogP-1.52
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9275231
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
CID 9444454
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896324
(2S)-2-(azepan-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
CID 9249896
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 8896302
(2R)-2-(azocan-1-ium-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 9460387
N-(2-chloro-3-pyridinyl)-2-[methyl(2-pyridin-2-ylethyl)amino]propanamide
CID 75402133
3-(2-chloro-3-pyridinyl)-1,1-bis(2-methylpropyl)urea
CID 47435216
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445495
(2S)-N-(2-chloro-3-pyridinyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430826
2-[(2-chloro-3-pyridinyl)amino]propanoic acid
CID 66174310

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide (CID 9250059) is (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is C[C@@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
The InChIKey is DKZLOWLCACEZIO-JTQLQIEISA-P. The full InChI is InChI=1S/C13H19ClN4O/c1-10(18-8-6-17(2)7-9-18)13(19)16-11-4-3-5-15-12(11)14/h3-5,10H,6-9H2,1-2H3,(H,16,19)/p+2/t10-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide has a molecular weight of 284.79 g/mol, XLogP of -1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide is sourced from PubChem (CID 9250059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).