N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide

C14H18ClNO2 — CID 4962168

IUPACN-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)NC(C)CCc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10(16-11(2)17)3-4-12-5-7-13(8-6-12)14(18)9-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyWZEMQPVZBVNADC-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.57
Rot. Bonds6

About N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide

N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide (PubChem CID 4962168) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide
PubChem CID4962168
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide
SMILESCC(=O)NC(C)CCc1ccc(C(=O)CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10(16-11(2)17)3-4-12-5-7-13(8-6-12)14(18)9-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyWZEMQPVZBVNADC-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[2-[4-(2-chloroacetyl)phenyl]ethyl]methanesulfonamide
CID 7131893
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N-[4-[4-[(6-fluoro-3-pyridinyl)oxy]phenyl]butan-2-yl]acetamide
CID 67302905
N-[4-[4-[(6-propan-2-yloxy-3-pyridinyl)methyl]phenyl]butan-2-yl]acetamide
CID 144549853
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
N-[(2R)-4-[4-[2-(2-phenylethylamino)-1,3-thiazol-4-yl]phenyl]butan-2-yl]acetamide
CID 8750316
N-[(2R)-4-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenyl]butan-2-yl]acetamide
CID 98260408
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 122389859
N-[4-(4-iodophenyl)butan-2-yl]benzamide
CID 132547584
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide?
The IUPAC name of N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide (CID 4962168) is N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide.
What is the SMILES notation for N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide?
The canonical SMILES for N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide is CC(=O)NC(C)CCc1ccc(C(=O)CCl)cc1.
What is the InChIKey of N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide?
The InChIKey is WZEMQPVZBVNADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10(16-11(2)17)3-4-12-5-7-13(8-6-12)14(18)9-15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide?
N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide has a molecular weight of 267.76 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chloroacetyl)phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 4962168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).