2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide

C27H28FN5O2 — CID 169268718

IUPAC2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
SMILESCc1ccc(NC(C)c2cc(C)cc3c(=O)c(C)c(-c4ccccc4F)oc23)c(/C(N)=N/NN)c1
InChIInChI=1S/C27H28FN5O2/c1-14-9-10-23(20(11-14)27(29)32-33-30)31-17(4)19-12-15(2)13-21-24(34)16(3)25(35-26(19)21)18-7-5-6-8-22(18)28/h5-13,17,31,33H,30H2,1-4H3,(H2,29,32)
InChIKeyQJNNWSNIQJEFEY-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.78
Rot. Bonds6

About 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide

2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide (PubChem CID 169268718) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
PubChem CID169268718
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide
SMILESCc1ccc(NC(C)c2cc(C)cc3c(=O)c(C)c(-c4ccccc4F)oc23)c(/C(N)=N/NN)c1
InChIInChI=1S/C27H28FN5O2/c1-14-9-10-23(20(11-14)27(29)32-33-30)31-17(4)19-12-15(2)13-21-24(34)16(3)25(35-26(19)21)18-7-5-6-8-22(18)28/h5-13,17,31,33H,30H2,1-4H3,(H2,29,32)
InChIKeyQJNNWSNIQJEFEY-UHFFFAOYSA-N
XLogP4.78
TPSA118.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 174166977
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethylamino]-N'-hydrazinylbenzenecarboximidamide
CID 169270027
3-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-methylpyridine-2-carboxylic acid
CID 166111468
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 174166908
3-[2-fluoro-6-[[(1R)-1-[2-(2-fluoro-4-methylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 174170904
6-chloro-3-[[(1R)-1-[2-(2,6-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-N'-hydroxypyridine-2-carboximidamide
CID 174166882
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
8-[1-[2-(5-amino-1,3,4-oxadiazol-2-yl)-3-fluoroanilino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270667

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide?
The IUPAC name of 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide (CID 169268718) is 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide is Cc1ccc(NC(C)c2cc(C)cc3c(=O)c(C)c(-c4ccccc4F)oc23)c(/C(N)=N/NN)c1.
What is the InChIKey of 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide?
The InChIKey is QJNNWSNIQJEFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-14-9-10-23(20(11-14)27(29)32-33-30)31-17(4)19-12-15(2)13-21-24(34)16(3)25(35-26(19)21)18-7-5-6-8-22(18)28/h5-13,17,31,33H,30H2,1-4H3,(H2,29,32).
What are the key properties of 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide?
2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide has a molecular weight of 473.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-N'-hydrazinyl-5-methylbenzenecarboximidamide is sourced from PubChem (CID 169268718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).