N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide

C17H21ClN4O2 — CID 69385747

IUPACN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide
SMILESC[C@@H](CN)N(Cc1ccc(-c2ccc(=O)n(C)n2)cc1)C(=O)CCl
InChIInChI=1S/C17H21ClN4O2/c1-12(10-19)22(17(24)9-18)11-13-3-5-14(6-4-13)15-7-8-16(23)21(2)20-15/h3-8,12H,9-11,19H2,1-2H3/t12-/m0/s1
InChIKeyWXHPDXJKWLKLGS-LBPRGKRZSA-N
MW348.83 g/mol
LogP1.36
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide

N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide (PubChem CID 69385747) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide
PubChem CID69385747
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide
SMILESC[C@@H](CN)N(Cc1ccc(-c2ccc(=O)n(C)n2)cc1)C(=O)CCl
InChIInChI=1S/C17H21ClN4O2/c1-12(10-19)22(17(24)9-18)11-13-3-5-14(6-4-13)15-7-8-16(23)21(2)20-15/h3-8,12H,9-11,19H2,1-2H3/t12-/m0/s1
InChIKeyWXHPDXJKWLKLGS-LBPRGKRZSA-N
XLogP1.36
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide (CID 69385747) is N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide is C[C@@H](CN)N(Cc1ccc(-c2ccc(=O)n(C)n2)cc1)C(=O)CCl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide?
The InChIKey is WXHPDXJKWLKLGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12(10-19)22(17(24)9-18)11-13-3-5-14(6-4-13)15-7-8-16(23)21(2)20-15/h3-8,12H,9-11,19H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide?
N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide has a molecular weight of 348.83 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-chloro-N-[[4-(1-methyl-6-oxopyridazin-3-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 69385747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).