2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide

C22H28ClFN2O3 — CID 86951965

IUPAC2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
SMILESCOc1cc(C)c(C(C)NC(=O)CNC(C)(C)c2ccc(F)cc2Cl)cc1OC
InChIInChI=1S/C22H28ClFN2O3/c1-13-9-19(28-5)20(29-6)11-16(13)14(2)26-21(27)12-25-22(3,4)17-8-7-15(24)10-18(17)23/h7-11,14,25H,12H2,1-6H3,(H,26,27)
InChIKeyYMBPAZCOSHAZGJ-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.51
Rot. Bonds8

About 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide

2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide (PubChem CID 86951965) has the molecular formula C22H28ClFN2O3 and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
PubChem CID86951965
Molecular FormulaC22H28ClFN2O3
Molecular Weight422.93 g/mol
Exact Mass422.18
IUPAC Name2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide
SMILESCOc1cc(C)c(C(C)NC(=O)CNC(C)(C)c2ccc(F)cc2Cl)cc1OC
InChIInChI=1S/C22H28ClFN2O3/c1-13-9-19(28-5)20(29-6)11-16(13)14(2)26-21(27)12-25-22(3,4)17-8-7-15(24)10-18(17)23/h7-11,14,25H,12H2,1-6H3,(H,26,27)
InChIKeyYMBPAZCOSHAZGJ-UHFFFAOYSA-N
XLogP4.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-(2,6-dichlorophenyl)acetamide
CID 86949913
N-[(1S)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 51956618
2-chloro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 43701037
3,4-dichloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]benzamide
CID 46485734
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119720202
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906609
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-2-methylpropanamide
CID 46485721
5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 78878424
2-chloro-4-fluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883056
7-amino-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]heptanamide
CID 119720154
N-[(1R)-1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 51956623

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide (CID 86951965) is 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide is COc1cc(C)c(C(C)NC(=O)CNC(C)(C)c2ccc(F)cc2Cl)cc1OC.
What is the InChIKey of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide?
The InChIKey is YMBPAZCOSHAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN2O3/c1-13-9-19(28-5)20(29-6)11-16(13)14(2)26-21(27)12-25-22(3,4)17-8-7-15(24)10-18(17)23/h7-11,14,25H,12H2,1-6H3,(H,26,27).
What are the key properties of 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide?
2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide has a molecular weight of 422.93 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-fluorophenyl)propan-2-ylamino]-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 86951965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).