N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide

C17H25ClN2O2 — CID 108574334

IUPACN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)12-16(22)20-11-10-19-15(21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKHTVAFXQIJQLHH-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide

N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide (PubChem CID 108574334) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide
PubChem CID108574334
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC NameN-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)12-16(22)20-11-10-19-15(21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyKHTVAFXQIJQLHH-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,2-dimethylpropanamide
CID 108542872
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2-ethylbutanamide
CID 108542578
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
5-[2-(4-chlorophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoate
CID 7324495
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540157
3-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500998
3-(4-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 109027936
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 7518001
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136
N-butyl-4-(4-chlorophenyl)butanamide
CID 110297621
3-(4-chlorophenyl)-N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]propanamide
CID 108541625

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide (CID 108574334) is N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NCCNC(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide?
The InChIKey is KHTVAFXQIJQLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-17(2,3)12-16(22)20-11-10-19-15(21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide?
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide has a molecular weight of 324.85 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 108574334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).