2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide

C25H25ClFN3O3 — CID 42707148

IUPAC2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
SMILESCCOc1ccc(NC(=O)N(CCNC(=O)C(Cl)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25ClFN3O3/c1-2-33-22-14-10-20(11-15-22)29-25(32)30(21-12-8-19(27)9-13-21)17-16-28-24(31)23(26)18-6-4-3-5-7-18/h3-15,23H,2,16-17H2,1H3,(H,28,31)(H,29,32)
InChIKeyIPTMXEPMPBQMSU-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.36
Rot. Bonds9

About 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide

2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide (PubChem CID 42707148) has the molecular formula C25H25ClFN3O3 and a molecular weight of 469.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
PubChem CID42707148
Molecular FormulaC25H25ClFN3O3
Molecular Weight469.94 g/mol
Exact Mass469.16
IUPAC Name2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide
SMILESCCOc1ccc(NC(=O)N(CCNC(=O)C(Cl)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H25ClFN3O3/c1-2-33-22-14-10-20(11-15-22)29-25(32)30(21-12-8-19(27)9-13-21)17-16-28-24(31)23(26)18-6-4-3-5-7-18/h3-15,23H,2,16-17H2,1H3,(H,28,31)(H,29,32)
InChIKeyIPTMXEPMPBQMSU-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]-2-phenylacetamide
CID 4661824
3-(4-chlorophenyl)-1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)urea
CID 42705518
1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-3-(2-fluorophenyl)-1-(4-phenoxyphenyl)urea
CID 42725951
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
3-fluoro-N-[2-[4-fluoro-N-[(4-methoxyphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42707208
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
N-[2-[4-fluoro-N-[(4-methoxyphenyl)carbamoyl]anilino]ethyl]cyclopentanecarboxamide
CID 42707212
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]-2-(4-methoxyphenyl)acetamide
CID 42704529

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide?
The IUPAC name of 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide (CID 42707148) is 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide.
What is the SMILES notation for 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide?
The canonical SMILES for 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide is CCOc1ccc(NC(=O)N(CCNC(=O)C(Cl)c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide?
The InChIKey is IPTMXEPMPBQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3/c1-2-33-22-14-10-20(11-15-22)29-25(32)30(21-12-8-19(27)9-13-21)17-16-28-24(31)23(26)18-6-4-3-5-7-18/h3-15,23H,2,16-17H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide?
2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide has a molecular weight of 469.94 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[N-[(4-ethoxyphenyl)carbamoyl]-4-fluoroanilino]ethyl]-2-phenylacetamide is sourced from PubChem (CID 42707148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).