N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide

C12H15ClN2O2 — CID 44522953

IUPACN'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-14-11(16)8-12(17)15-7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyGEGUDYWBMIYYGV-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.13
Rot. Bonds5

About N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide

N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide (PubChem CID 44522953) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide
PubChem CID44522953
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC NameN'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide
SMILESCNC(=O)CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-14-11(16)8-12(17)15-7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyGEGUDYWBMIYYGV-UHFFFAOYSA-N
XLogP1.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide?
The IUPAC name of N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide (CID 44522953) is N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide is CNC(=O)CC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide?
The InChIKey is GEGUDYWBMIYYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14-11(16)8-12(17)15-7-6-9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide?
N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide has a molecular weight of 254.72 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)ethyl]-N-methylpropanediamide is sourced from PubChem (CID 44522953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).