3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide

C20H20FN3O3 — CID 47065290

IUPAC3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide
SMILESC#CCNC(=O)C(C)Nc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H20FN3O3/c1-4-10-22-19(25)13(2)23-16-8-9-18(27-3)17(12-16)24-20(26)14-6-5-7-15(21)11-14/h1,5-9,11-13,23H,10H2,2-3H3,(H,22,25)(H,24,26)
InChIKeyJYOMUYGYOPKQKT-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.64
Rot. Bonds7

About 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide

3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide (PubChem CID 47065290) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide
PubChem CID47065290
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide
SMILESC#CCNC(=O)C(C)Nc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C20H20FN3O3/c1-4-10-22-19(25)13(2)23-16-8-9-18(27-3)17(12-16)24-20(26)14-6-5-7-15(21)11-14/h1,5-9,11-13,23H,10H2,2-3H3,(H,22,25)(H,24,26)
InChIKeyJYOMUYGYOPKQKT-UHFFFAOYSA-N
XLogP2.64
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]amino]phenyl]benzamide
CID 60542555
N-[5-[[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]amino]-2-methoxyphenyl]-3-fluorobenzamide
CID 60542464
3-fluoro-N-[2-methoxy-5-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]benzamide
CID 119709950
3-fluoro-N-[5-[[2-(3-fluorophenyl)acetyl]amino]-2-methoxyphenyl]benzamide
CID 55725735
N-[5-(4-aminopentanoylamino)-2-methoxyphenyl]-3-fluorobenzamide
CID 120559883
N-[5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-methoxyphenyl]-3-fluorobenzamide
CID 60542237
3-[(3-fluorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667508
3-fluoro-N-[2-methoxy-5-[(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]benzamide
CID 60542268
2-fluoro-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 46487214
3-fluoro-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)propanoylamino]phenyl]benzamide
CID 46487241
N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55725736
2-ethylsulfinyl-N-[3-[(3-fluorobenzoyl)amino]-4-methoxyphenyl]benzamide
CID 112827439

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide (CID 47065290) is 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide is C#CCNC(=O)C(C)Nc1ccc(OC)c(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide?
The InChIKey is JYOMUYGYOPKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-4-10-22-19(25)13(2)23-16-8-9-18(27-3)17(12-16)24-20(26)14-6-5-7-15(21)11-14/h1,5-9,11-13,23H,10H2,2-3H3,(H,22,25)(H,24,26).
What are the key properties of 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide?
3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide has a molecular weight of 369.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methoxy-5-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 47065290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).