N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide

C13H17ClN2O2 — CID 154832906

IUPACN-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CCl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-3-12(17)16-11-6-4-10(5-7-11)9(2)15-13(18)8-14/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZSRJSHAVZHTRDO-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.45
Rot. Bonds5

About N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide

N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide (PubChem CID 154832906) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide
PubChem CID154832906
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)CCl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-3-12(17)16-11-6-4-10(5-7-11)9(2)15-13(18)8-14/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZSRJSHAVZHTRDO-UHFFFAOYSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507580
2-chloro-N-[(1S)-1-(4-hydroxyphenyl)ethyl]acetamide
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3,3-diphenyl-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 46468381
N-[4-[1-(4-chlorophenyl)ethylamino]phenyl]propanamide
CID 43720632
N-[4-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]phenyl]propanamide
CID 54835521
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
3,5-dichloro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46436900
N-[1-(4-fluorophenyl)ethyl]-4-(propanoylamino)benzamide
CID 175162344
N-[4-[1-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]ethyl]phenyl]propanamide
CID 55656016
4-(2,5-dimethylphenyl)-4-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]butanamide
CID 46432968
N-[4-[1-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]phenyl]propanamide
CID 55657686
6-chloro-N-[1-[4-(propanoylamino)phenyl]ethyl]pyridazine-3-carboxamide
CID 51136210

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide?
The IUPAC name of N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide (CID 154832906) is N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide?
The canonical SMILES for N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(C)NC(=O)CCl)cc1.
What is the InChIKey of N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide?
The InChIKey is ZSRJSHAVZHTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-3-12(17)16-11-6-4-10(5-7-11)9(2)15-13(18)8-14/h4-7,9H,3,8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide?
N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide has a molecular weight of 268.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide is sourced from PubChem (CID 154832906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).