(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide

C20H25ClN4O3+2 — CID 9444454

IUPAC(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23ClN4O3/c1-14(20(26)23-16-3-2-6-22-19(16)21)25-9-7-24(8-10-25)12-15-4-5-17-18(11-15)28-13-27-17/h2-6,11,14H,7-10,12-13H2,1H3,(H,23,26)/p+2/t14-/m1/s1
InChIKeyLSVGFVGYYBADFD-CQSZACIVSA-P
MW404.90 g/mol
LogP-0.23
Rot. Bonds5

About (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide (PubChem CID 9444454) has the molecular formula C20H25ClN4O3+2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
PubChem CID9444454
Molecular FormulaC20H25ClN4O3+2
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
SMILESC[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23ClN4O3/c1-14(20(26)23-16-3-2-6-22-19(16)21)25-9-7-24(8-10-25)12-15-4-5-17-18(11-15)28-13-27-17/h2-6,11,14H,7-10,12-13H2,1H3,(H,23,26)/p+2/t14-/m1/s1
InChIKeyLSVGFVGYYBADFD-CQSZACIVSA-P
XLogP-0.23
TPSA69.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008816
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 8008818
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
CID 44999738
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9126744
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-cyanophenyl)propanamide
CID 9389795
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide?
The IUPAC name of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide (CID 9444454) is (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide?
The canonical SMILES for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide is C[C@H](C(=O)Nc1cccnc1Cl)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide?
The InChIKey is LSVGFVGYYBADFD-CQSZACIVSA-P. The full InChI is InChI=1S/C20H23ClN4O3/c1-14(20(26)23-16-3-2-6-22-19(16)21)25-9-7-24(8-10-25)12-15-4-5-17-18(11-15)28-13-27-17/h2-6,11,14H,7-10,12-13H2,1H3,(H,23,26)/p+2/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide?
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide has a molecular weight of 404.90 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide is sourced from PubChem (CID 9444454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).