N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide

C23H28FN3O2 — CID 124838994

IUPACN-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
SMILESCCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@H]1C[C@H]1C)c1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-3-27(18-8-5-4-6-9-18)13-7-12-25-22(28)20-15-17(24)10-11-21(20)26-23(29)19-14-16(19)2/h4-6,8-11,15-16,19H,3,7,12-14H2,1-2H3,(H,25,28)(H,26,29)/t16-,19+/m1/s1
InChIKeyDWDALLUMPVYJHC-APWZRJJASA-N
MW397.49 g/mol
LogP4.07
Rot. Bonds9

About N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide

N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide (PubChem CID 124838994) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
PubChem CID124838994
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC NameN-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide
SMILESCCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@H]1C[C@H]1C)c1ccccc1
InChIInChI=1S/C23H28FN3O2/c1-3-27(18-8-5-4-6-9-18)13-7-12-25-22(28)20-15-17(24)10-11-21(20)26-23(29)19-14-16(19)2/h4-6,8-11,15-16,19H,3,7,12-14H2,1-2H3,(H,25,28)(H,26,29)/t16-,19+/m1/s1
InChIKeyDWDALLUMPVYJHC-APWZRJJASA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-(2-hydroxyethyl)-N-methyl-2-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 110907395
5-fluoro-2-[(2-methylcyclopropanecarbonyl)amino]-N-[[3-(phenylmethoxymethyl)phenyl]methyl]benzamide
CID 60556282
5-fluoro-N-[(1-hydroxycyclobutyl)methyl]-2-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 111539616
5-fluoro-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 94646964
2-[(2-methylcyclopropanecarbonyl)amino]-N-propylbenzamide
CID 47097713
5-fluoro-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 124738471
N-(1,4-dioxan-2-ylmethyl)-5-fluoro-2-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 71938305
N-[3-(N-ethylanilino)propyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39644068
3-(cyclopropanecarbonylamino)-N-[3-(N-ethylanilino)propyl]benzamide
CID 31591035
4-amino-N-[3-(N-ethylanilino)propyl]oxolane-3-carboxamide
CID 66237884
cis-(1R,2S)-N-(5-fluoro-2-methylphenyl)-2-methylcyclopropane-1-carboxamide
CID 7777713
3-(N-ethylanilino)propylurea
CID 112708177

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide (CID 124838994) is N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide is CCN(CCCNC(=O)c1cc(F)ccc1NC(=O)[C@H]1C[C@H]1C)c1ccccc1.
What is the InChIKey of N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide?
The InChIKey is DWDALLUMPVYJHC-APWZRJJASA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-3-27(18-8-5-4-6-9-18)13-7-12-25-22(28)20-15-17(24)10-11-21(20)26-23(29)19-14-16(19)2/h4-6,8-11,15-16,19H,3,7,12-14H2,1-2H3,(H,25,28)(H,26,29)/t16-,19+/m1/s1.
What are the key properties of N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide?
N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide has a molecular weight of 397.49 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethylanilino)propyl]-5-fluoro-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 124838994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).