2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide

C22H25Cl2NO2 — CID 2803590

IUPAC2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide
SMILESCc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C(Cl)Cl)c2)c(C)c1C
InChIInChI=1S/C22H25Cl2NO2/c1-12-13(2)15(4)20(16(5)14(12)3)19(26)10-9-17-7-6-8-18(11-17)25-22(27)21(23)24/h6-8,11,21H,9-10H2,1-5H3,(H,25,27)
InChIKeyBSKUEKIGUPUAFB-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.79
Rot. Bonds6

About 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide

2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide (PubChem CID 2803590) has the molecular formula C22H25Cl2NO2 and a molecular weight of 406.35 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide
PubChem CID2803590
Molecular FormulaC22H25Cl2NO2
Molecular Weight406.35 g/mol
Exact Mass405.13
IUPAC Name2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide
SMILESCc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C(Cl)Cl)c2)c(C)c1C
InChIInChI=1S/C22H25Cl2NO2/c1-12-13(2)15(4)20(16(5)14(12)3)19(26)10-9-17-7-6-8-18(11-17)25-22(27)21(23)24/h6-8,11,21H,9-10H2,1-5H3,(H,25,27)
InChIKeyBSKUEKIGUPUAFB-UHFFFAOYSA-N
XLogP5.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.79
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

2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
2,2-dichloro-N-(3-methoxyphenyl)acetamide
CID 5097021
2-chloro-N-(3-ethylphenyl)butanamide
CID 20553592
3-[3-[[2-(propan-2-ylamino)acetyl]amino]phenyl]propanoic acid
CID 115339893
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
2-bromo-N-[3-(3-hydroxypropyl)phenyl]propanamide
CID 107905690
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114293248
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide
CID 67992270

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide (CID 2803590) is 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide is Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C(Cl)Cl)c2)c(C)c1C.
What is the InChIKey of 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide?
The InChIKey is BSKUEKIGUPUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO2/c1-12-13(2)15(4)20(16(5)14(12)3)19(26)10-9-17-7-6-8-18(11-17)25-22(27)21(23)24/h6-8,11,21H,9-10H2,1-5H3,(H,25,27).
What are the key properties of 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide?
2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide has a molecular weight of 406.35 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-[3-oxo-3-(2,3,4,5,6-pentamethylphenyl)propyl]phenyl]acetamide is sourced from PubChem (CID 2803590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).