N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride

C13H18ClN3O — CID 73448969

IUPACN-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCC(=NNC(=O)C[n+]1ccccc1C)C1CC1.[Cl-]
InChIInChI=1S/C13H17N3O.ClH/c1-10-5-3-4-8-16(10)9-13(17)15-14-11(2)12-6-7-12;/h3-5,8,12H,6-7,9H2,1-2H3;1H
InChIKeyHDEBIPPKGFATKV-UHFFFAOYSA-N
MW267.76 g/mol
LogP-1.81
Rot. Bonds4

About N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride

N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 73448969) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID73448969
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
SMILESCC(=NNC(=O)C[n+]1ccccc1C)C1CC1.[Cl-]
InChIInChI=1S/C13H17N3O.ClH/c1-10-5-3-4-8-16(10)9-13(17)15-14-11(2)12-6-7-12;/h3-5,8,12H,6-7,9H2,1-2H3;1H
InChIKeyHDEBIPPKGFATKV-UHFFFAOYSA-N
XLogP-1.81
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride (CID 73448969) is N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride is CC(=NNC(=O)C[n+]1ccccc1C)C1CC1.[Cl-].
What is the InChIKey of N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is HDEBIPPKGFATKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-10-5-3-4-8-16(10)9-13(17)15-14-11(2)12-6-7-12;/h3-5,8,12H,6-7,9H2,1-2H3;1H.
What are the key properties of N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride?
N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 267.76 g/mol, XLogP of -1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethylideneamino)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 73448969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).