N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride

C16H27Cl2N5O2 — CID 69249528

IUPACN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
SMILESC[C@@H](CN)N(C(=O)CCl)C(c1ccc(=O)n(C)n1)C1CCNCC1.Cl
InChIInChI=1S/C16H26ClN5O2.ClH/c1-11(10-18)22(15(24)9-17)16(12-5-7-19-8-6-12)13-3-4-14(23)21(2)20-13;/h3-4,11-12,16,19H,5-10,18H2,1-2H3;1H/t11-,16?;/m0./s1
InChIKeyBHWYBYBPZOQIOU-NTXTZHDZSA-N
MW392.33 g/mol
LogP0.66
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride (PubChem CID 69249528) has the molecular formula C16H27Cl2N5O2 and a molecular weight of 392.33 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
PubChem CID69249528
Molecular FormulaC16H27Cl2N5O2
Molecular Weight392.33 g/mol
Exact Mass391.15
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride
SMILESC[C@@H](CN)N(C(=O)CCl)C(c1ccc(=O)n(C)n1)C1CCNCC1.Cl
InChIInChI=1S/C16H26ClN5O2.ClH/c1-11(10-18)22(15(24)9-17)16(12-5-7-19-8-6-12)13-3-4-14(23)21(2)20-13;/h3-4,11-12,16,19H,5-10,18H2,1-2H3;1H/t11-,16?;/m0./s1
InChIKeyBHWYBYBPZOQIOU-NTXTZHDZSA-N
XLogP0.66
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride (CID 69249528) is N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride is C[C@@H](CN)N(C(=O)CCl)C(c1ccc(=O)n(C)n1)C1CCNCC1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride?
The InChIKey is BHWYBYBPZOQIOU-NTXTZHDZSA-N. The full InChI is InChI=1S/C16H26ClN5O2.ClH/c1-11(10-18)22(15(24)9-17)16(12-5-7-19-8-6-12)13-3-4-14(23)21(2)20-13;/h3-4,11-12,16,19H,5-10,18H2,1-2H3;1H/t11-,16?;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride has a molecular weight of 392.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[(1-methyl-6-oxopyridazin-3-yl)-piperidin-4-ylmethyl]acetamide;hydrochloride is sourced from PubChem (CID 69249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).