N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide

C14H18ClN3O3 — CID 3140693

IUPACN-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide
SMILESCCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H18ClN3O3/c1-3-12(19)17-18-14(21)8-7-13(20)16-11-6-4-5-10(15)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21)
InChIKeyNTXIIQXBOOABSX-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.92
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide

N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide (PubChem CID 3140693) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide
PubChem CID3140693
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide
SMILESCCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H18ClN3O3/c1-3-12(19)17-18-14(21)8-7-13(20)16-11-6-4-5-10(15)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21)
InChIKeyNTXIIQXBOOABSX-UHFFFAOYSA-N
XLogP1.92
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide (CID 3140693) is N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide is CCC(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide?
The InChIKey is NTXIIQXBOOABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-3-12(19)17-18-14(21)8-7-13(20)16-11-6-4-5-10(15)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,16,20)(H,17,19)(H,18,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide?
N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide has a molecular weight of 311.77 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-oxo-4-(2-propanoylhydrazinyl)butanamide is sourced from PubChem (CID 3140693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).