3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide

C23H28FN3O4 — CID 55944926

IUPAC3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1OCC
InChIInChI=1S/C23H28FN3O4/c1-3-30-20-10-7-16(13-21(20)31-4-2)23(29)25-15-22(28)26-17-8-9-19(18(24)14-17)27-11-5-6-12-27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWZKRBPFWJUSDOH-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.59
Rot. Bonds9

About 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide

3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide (PubChem CID 55944926) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
PubChem CID55944926
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1OCC
InChIInChI=1S/C23H28FN3O4/c1-3-30-20-10-7-16(13-21(20)31-4-2)23(29)25-15-22(28)26-17-8-9-19(18(24)14-17)27-11-5-6-12-27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyWZKRBPFWJUSDOH-UHFFFAOYSA-N
XLogP3.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
N-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 38105972
3,4-diethoxy-N-[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-2-oxoethyl]benzamide
CID 154860239
3,4-diethoxy-N-[2-[3-[(3-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]benzamide
CID 55946843
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(prop-2-ynylamino)acetamide
CID 79286665
N-(3,4-difluorophenyl)-3,4-diethoxybenzamide
CID 3371741
N-[2-[3-(difluoromethoxy)anilino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 55847529
4-[(4-ethoxyphenyl)sulfamoyl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 55946709
4-[(4-ethoxyphenyl)sulfonylamino]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 55945183
3,4-diethoxy-N-[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]benzamide
CID 55635770
4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
CID 55945815
3-ethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-4-methoxybenzamide
CID 55834639

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide (CID 55944926) is 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide is CCOc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCCC3)c(F)c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
The InChIKey is WZKRBPFWJUSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-3-30-20-10-7-16(13-21(20)31-4-2)23(29)25-15-22(28)26-17-8-9-19(18(24)14-17)27-11-5-6-12-27/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide?
3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide has a molecular weight of 429.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(3-fluoro-4-pyrrolidin-1-ylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 55944926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).