2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide

C30H28FN3O4 — CID 42707024

IUPAC2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)c1ccccc1F)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28FN3O4/c1-37-28-15-8-7-14-27(28)33-30(36)34(21-9-20-32-29(35)25-12-5-6-13-26(25)31)22-16-18-24(19-17-22)38-23-10-3-2-4-11-23/h2-8,10-19H,9,20-21H2,1H3,(H,32,35)(H,33,36)
InChIKeyMGWCCDCJVCDGNK-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.49
Rot. Bonds10

About 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide

2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide (PubChem CID 42707024) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
PubChem CID42707024
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)c1ccccc1F)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28FN3O4/c1-37-28-15-8-7-14-27(28)33-30(36)34(21-9-20-32-29(35)25-12-5-6-13-26(25)31)22-16-18-24(19-17-22)38-23-10-3-2-4-11-23/h2-8,10-19H,9,20-21H2,1H3,(H,32,35)(H,33,36)
InChIKeyMGWCCDCJVCDGNK-UHFFFAOYSA-N
XLogP6.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide
CID 42707034
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707039
3-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 42726113
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504
N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]-2-(4-methoxyphenyl)acetamide
CID 42704529
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
N-[3-[(2,4-dimethoxyphenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47987974
2-fluoro-N-[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl]benzamide
CID 17421842
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
N-[3-(dimethylamino)propyl]-N'-(2-methoxyphenyl)oxamide
CID 7541651
3,5-dimethoxy-N-[3-[N-[(2-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 3380556

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide (CID 42707024) is 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide is COc1ccccc1NC(=O)N(CCCNC(=O)c1ccccc1F)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?
The InChIKey is MGWCCDCJVCDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-37-28-15-8-7-14-27(28)33-30(36)34(21-9-20-32-29(35)25-12-5-6-13-26(25)31)22-16-18-24(19-17-22)38-23-10-3-2-4-11-23/h2-8,10-19H,9,20-21H2,1H3,(H,32,35)(H,33,36).
What are the key properties of 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide?
2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide has a molecular weight of 513.57 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide is sourced from PubChem (CID 42707024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).