N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide

C20H20FN3O — CID 58406610

IUPACN-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
SMILESCC1=C(c2ccc(C)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1
InChIInChI=1S/C20H20FN3O/c1-11-3-8-15(17(21)9-11)18-12(2)4-5-13-6-7-14(10-16(13)18)19(25)24-20(22)23/h3,6-10H,4-5H2,1-2H3,(H4,22,23,24,25)
InChIKeyYRAALCHUGXQCDY-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.32
Rot. Bonds2

About N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide

N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58406610) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58406610
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC NameN-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide
SMILESCC1=C(c2ccc(C)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1
InChIInChI=1S/C20H20FN3O/c1-11-3-8-15(17(21)9-11)18-12(2)4-5-13-6-7-14(10-16(13)18)19(25)24-20(22)23/h3,6-10H,4-5H2,1-2H3,(H4,22,23,24,25)
InChIKeyYRAALCHUGXQCDY-UHFFFAOYSA-N
XLogP3.32
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide (CID 58406610) is N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide is CC1=C(c2ccc(C)cc2F)c2cc(C(=O)N=C(N)N)ccc2CC1.
What is the InChIKey of N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is YRAALCHUGXQCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-11-3-8-15(17(21)9-11)18-12(2)4-5-13-6-7-14(10-16(13)18)19(25)24-20(22)23/h3,6-10H,4-5H2,1-2H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide?
N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 337.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-(2-fluoro-4-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58406610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).