(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide

C19H25ClN4O+2 — CID 9275231

IUPAC(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H23ClN4O/c1-15(19(25)22-17-8-5-9-21-18(17)20)24-12-10-23(11-13-24)14-16-6-3-2-4-7-16/h2-9,15H,10-14H2,1H3,(H,22,25)/p+2/t15-/m1/s1
InChIKeyCRGIYGYSZZSWTB-OAHLLOKOSA-P
MW360.89 g/mol
LogP0.05
Rot. Bonds5

About (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide

(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 9275231) has the molecular formula C19H25ClN4O+2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
PubChem CID9275231
Molecular FormulaC19H25ClN4O+2
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C19H23ClN4O/c1-15(19(25)22-17-8-5-9-21-18(17)20)24-12-10-23(11-13-24)14-16-6-3-2-4-7-16/h2-9,15H,10-14H2,1H3,(H,22,25)/p+2/t15-/m1/s1
InChIKeyCRGIYGYSZZSWTB-OAHLLOKOSA-P
XLogP0.05
TPSA50.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 50.05
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-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
CID 9444454
(2S)-N-(2-chloro-3-pyridinyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250059
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 9275173
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2R)-2-benzylsulfanyl-N-(2-chloro-3-pyridinyl)propanamide
CID 9459475
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
(2R)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9258411
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9389804
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9266129
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The IUPAC name of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide (CID 9275231) is (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide is C[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
The InChIKey is CRGIYGYSZZSWTB-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H23ClN4O/c1-15(19(25)22-17-8-5-9-21-18(17)20)24-12-10-23(11-13-24)14-16-6-3-2-4-7-16/h2-9,15H,10-14H2,1H3,(H,22,25)/p+2/t15-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide?
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 360.89 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 9275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).